Molecule SMILES: N=C1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 5.02995, 1.68994, 1.40699
Dipole moment mu (Debye): 4.1701
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 879.782
Zero-point vibrational energy (Hartree): 0.119913
Internal energy at 0 K (Hartree): -362.66976
Internal energy at 298.15 K (Hartree): -362.66322
Enthalpy at 298.15 K (Hartree): -362.662276
Free energy at 298.15 K (Hartree): -362.700321
Heat capacity at 298.15 K (cal/mol K): 25.787
Atomization energy at 0 K (kcal/mol): -1530.354516493
Atomization energy at 298.15 K (kcal/mol): -1539.582663847
Atomization enthalpy at 298.15 K (kcal/mol): -1547.880215354
Atomization free energy at 298.15 K (kcal/mol): -1429.152375009