Molecule SMILES: CN1C2CC(C2)OC1=O
Rotational constants A, B, C (GHz): 2.71971, 1.80647, 1.31409
Dipole moment mu (Debye): 5.044
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 994.5534
Zero-point vibrational energy (Hartree): 0.149513
Internal energy at 0 K (Hartree): -439.114994
Internal energy at 298.15 K (Hartree): -439.107306
Enthalpy at 298.15 K (Hartree): -439.106362
Free energy at 298.15 K (Hartree): -439.147631
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1768.8763349741
Atomization energy at 298.15 K (kcal/mol): -1780.049760228
Atomization enthalpy at 298.15 K (kcal/mol): -1790.125672241
Atomization free energy at 298.15 K (kcal/mol): -1646.222798325