Molecule SMILES: CNC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.68263, 1.99603, 1.27309
Dipole moment mu (Debye): 4.4454
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 975.4842
Zero-point vibrational energy (Hartree): 0.141701
Internal energy at 0 K (Hartree): -401.014822
Internal energy at 298.15 K (Hartree): -401.006443
Enthalpy at 298.15 K (Hartree): -401.005499
Free energy at 298.15 K (Hartree): -401.047863
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1609.865554374
Atomization energy at 298.15 K (kcal/mol): -1619.716190656
Atomization enthalpy at 298.15 K (kcal/mol): -1629.199734173
Atomization free energy at 298.15 K (kcal/mol): -1496.592649766