Molecule SMILES: N=C1OCC(=C1)C1CC1
Rotational constants A, B, C (GHz): 5.09988, 0.94028, 0.85142
Dipole moment mu (Debye): 4.332
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1361.0132
Zero-point vibrational energy (Hartree): 0.149165
Internal energy at 0 K (Hartree): -401.963552
Internal energy at 298.15 K (Hartree): -401.955614
Enthalpy at 298.15 K (Hartree): -401.95467
Free energy at 298.15 K (Hartree): -401.996677
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1810.520969759
Atomization energy at 298.15 K (kcal/mol): -1821.538145272
Atomization enthalpy at 298.15 K (kcal/mol): -1831.614057285
Atomization free energy at 298.15 K (kcal/mol): -1688.429681174