Molecule SMILES: CC1CC(=N)OC(=O)C1
Rotational constants A, B, C (GHz): 1.99672, 1.67018, 0.9461
Dipole moment mu (Debye): 3.4525
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1220.3848
Zero-point vibrational energy (Hartree): 0.148061
Internal energy at 0 K (Hartree): -439.150255
Internal energy at 298.15 K (Hartree): -439.141828
Enthalpy at 298.15 K (Hartree): -439.140884
Free energy at 298.15 K (Hartree): -439.183713
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1791.0029298231
Atomization energy at 298.15 K (kcal/mol): -1801.712625926
Atomization enthalpy at 298.15 K (kcal/mol): -1811.7885379391
Atomization free energy at 298.15 K (kcal/mol): -1668.8645780631