Molecule SMILES: CC1CC2(N)C1OC2=O
Rotational constants A, B, C (GHz): 2.53179, 1.55669, 1.20519
Dipole moment mu (Debye): 3.2207
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1083.0532
Zero-point vibrational energy (Hartree): 0.147778
Internal energy at 0 K (Hartree): -439.095836
Internal energy at 298.15 K (Hartree): -439.087296
Enthalpy at 298.15 K (Hartree): -439.086351
Free energy at 298.15 K (Hartree): -439.128886
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1756.8545175521
Atomization energy at 298.15 K (kcal/mol): -1767.493305138
Atomization enthalpy at 298.15 K (kcal/mol): -1777.568589642
Atomization free energy at 298.15 K (kcal/mol): -1634.4601421201