Molecule SMILES: CC1NC1(C)CC=O
Rotational constants A, B, C (GHz): 4.91518, 1.0871, 1.01906
Dipole moment mu (Debye): 2.544
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1199.3747
Zero-point vibrational energy (Hartree): 0.162786
Internal energy at 0 K (Hartree): -365.053702
Internal energy at 298.15 K (Hartree): -365.044371
Enthalpy at 298.15 K (Hartree): -365.043427
Free energy at 298.15 K (Hartree): -365.088059
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -1770.596337143
Atomization energy at 298.15 K (kcal/mol): -1781.6273178541
Atomization enthalpy at 298.15 K (kcal/mol): -1792.296853381
Atomization free energy at 298.15 K (kcal/mol): -1645.034296279