Molecule SMILES: N=C1OC23CC12C=CC3
Rotational constants A, B, C (GHz): 3.14046, 1.68457, 1.51794
Dipole moment mu (Debye): 2.9254
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 918.383
Zero-point vibrational energy (Hartree): 0.125969
Internal energy at 0 K (Hartree): -400.711221
Internal energy at 298.15 K (Hartree): -400.704541
Enthalpy at 298.15 K (Hartree): -400.703597
Free energy at 298.15 K (Hartree): -400.742045
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1652.523616194
Atomization energy at 298.15 K (kcal/mol): -1662.553092541
Atomization enthalpy at 298.15 K (kcal/mol): -1671.443012544
Atomization free energy at 298.15 K (kcal/mol): -1542.359391172