Molecule SMILES: CNC1(C)C(C)OC1=O
Rotational constants A, B, C (GHz): 1.9592, 1.56489, 1.25947
Dipole moment mu (Debye): 4.3735
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1150.0174
Zero-point vibrational energy (Hartree): 0.169242
Internal energy at 0 K (Hartree): -440.307399
Internal energy at 298.15 K (Hartree): -440.297491
Enthalpy at 298.15 K (Hartree): -440.296547
Free energy at 298.15 K (Hartree): -440.341917
Heat capacity at 298.15 K (cal/mol K): 36.041
Atomization energy at 0 K (kcal/mol): -1889.269584205
Atomization energy at 298.15 K (kcal/mol): -1900.827044967
Atomization enthalpy at 298.15 K (kcal/mol): -1912.08894899
Atomization free energy at 298.15 K (kcal/mol): -1754.4254302131