Molecule SMILES: NC1CC2(CC2)OC1=O
Rotational constants A, B, C (GHz): 3.14583, 1.30457, 1.02918
Dipole moment mu (Debye): 3.1262
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1172.7854
Zero-point vibrational energy (Hartree): 0.148535
Internal energy at 0 K (Hartree): -439.111427
Internal energy at 298.15 K (Hartree): -439.103201
Enthalpy at 298.15 K (Hartree): -439.102256
Free energy at 298.15 K (Hartree): -439.144275
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -1766.638010371
Atomization energy at 298.15 K (kcal/mol): -1777.4738357831
Atomization enthalpy at 298.15 K (kcal/mol): -1787.549120287
Atomization free energy at 298.15 K (kcal/mol): -1644.116878121