Molecule SMILES: CCC1C2OC=NC12C
Rotational constants A, B, C (GHz): 2.51981, 1.45933, 1.17772
Dipole moment mu (Debye): 1.3545
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1156.4613
Zero-point vibrational energy (Hartree): 0.170918
Internal energy at 0 K (Hartree): -403.15503
Internal energy at 298.15 K (Hartree): -403.146221
Enthalpy at 298.15 K (Hartree): -403.145276
Free energy at 298.15 K (Hartree): -403.188779
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1930.3325181471
Atomization energy at 298.15 K (kcal/mol): -1942.5802388091
Atomization enthalpy at 298.15 K (kcal/mol): -1953.841515323
Atomization free energy at 298.15 K (kcal/mol): -1795.261833406