Molecule SMILES: CC1OC(=N)CC1(C)O
Rotational constants A, B, C (GHz): 2.36535, 1.49381, 1.18214
Dipole moment mu (Debye): 3.4446
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1139.3417
Zero-point vibrational energy (Hartree): 0.169905
Internal energy at 0 K (Hartree): -440.317277
Internal energy at 298.15 K (Hartree): -440.308084
Enthalpy at 298.15 K (Hartree): -440.30714
Free energy at 298.15 K (Hartree): -440.350654
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -1895.468118107
Atomization energy at 298.15 K (kcal/mol): -1907.474247804
Atomization enthalpy at 298.15 K (kcal/mol): -1918.736151827
Atomization free energy at 298.15 K (kcal/mol): -1759.907976346