Molecule SMILES: N=C1OC23CC12CC=C3
Rotational constants A, B, C (GHz): 3.08345, 1.71486, 1.53179
Dipole moment mu (Debye): 2.8609
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 912.4661
Zero-point vibrational energy (Hartree): 0.125986
Internal energy at 0 K (Hartree): -400.711726
Internal energy at 298.15 K (Hartree): -400.705052
Enthalpy at 298.15 K (Hartree): -400.704108
Free energy at 298.15 K (Hartree): -400.742561
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1652.840508239
Atomization energy at 298.15 K (kcal/mol): -1662.87374964
Atomization enthalpy at 298.15 K (kcal/mol): -1671.763669643
Atomization free energy at 298.15 K (kcal/mol): -1542.683185816