Molecule SMILES: N=C1OC2CC=CC2=C1
Rotational constants A, B, C (GHz): 4.47391, 1.3419, 1.0822
Dipole moment mu (Debye): 4.0878
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1072.8688
Zero-point vibrational energy (Hartree): 0.127257
Internal energy at 0 K (Hartree): -400.780416
Internal energy at 298.15 K (Hartree): -400.773753
Enthalpy at 298.15 K (Hartree): -400.772809
Free energy at 298.15 K (Hartree): -400.811446
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1695.944101449
Atomization energy at 298.15 K (kcal/mol): -1705.984245449
Atomization enthalpy at 298.15 K (kcal/mol): -1714.874165452
Atomization free energy at 298.15 K (kcal/mol): -1585.909143281