Molecule SMILES: CC12CN1CC2(C)O
Rotational constants A, B, C (GHz): 2.77523, 2.1084, 1.77199
Dipole moment mu (Debye): 2.442
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 869.2935
Zero-point vibrational energy (Hartree): 0.163824
Internal energy at 0 K (Hartree): -365.023075
Internal energy at 298.15 K (Hartree): -365.014669
Enthalpy at 298.15 K (Hartree): -365.013724
Free energy at 298.15 K (Hartree): -365.054993
Heat capacity at 298.15 K (cal/mol K): 32.567
Atomization energy at 0 K (kcal/mol): -1751.377619
Atomization energy at 298.15 K (kcal/mol): -1762.9890455361
Atomization enthalpy at 298.15 K (kcal/mol): -1773.657953554
Atomization free energy at 298.15 K (kcal/mol): -1624.285083685