Molecule SMILES: CNC1C(C)COC1=O
Rotational constants A, B, C (GHz): 2.066, 1.64815, 1.04619
Dipole moment mu (Debye): 4.5926
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1198.0429
Zero-point vibrational energy (Hartree): 0.171717
Internal energy at 0 K (Hartree): -440.320093
Internal energy at 298.15 K (Hartree): -440.310916
Enthalpy at 298.15 K (Hartree): -440.309972
Free energy at 298.15 K (Hartree): -440.354077
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1897.235183451
Atomization energy at 298.15 K (kcal/mol): -1909.2513532921
Atomization enthalpy at 298.15 K (kcal/mol): -1920.513257315
Atomization free energy at 298.15 K (kcal/mol): -1762.0559396531