Molecule SMILES: CN=C1CC(O)C(C)O1
Rotational constants A, B, C (GHz): 3.36645, 1.09171, 0.90532
Dipole moment mu (Debye): 2.2369
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1335.0107
Zero-point vibrational energy (Hartree): 0.169801
Internal energy at 0 K (Hartree): -440.305617
Internal energy at 298.15 K (Hartree): -440.295815
Enthalpy at 298.15 K (Hartree): -440.294871
Free energy at 298.15 K (Hartree): -440.341408
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1888.151363167
Atomization energy at 298.15 K (kcal/mol): -1899.775339883
Atomization enthalpy at 298.15 K (kcal/mol): -1911.037243906
Atomization free energy at 298.15 K (kcal/mol): -1754.106028132