Molecule SMILES: N=C1OC2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.71255, 1.53304, 1.50406
Dipole moment mu (Debye): 2.71
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 922.8869
Zero-point vibrational energy (Hartree): 0.125217
Internal energy at 0 K (Hartree): -400.624561
Internal energy at 298.15 K (Hartree): -400.618065
Enthalpy at 298.15 K (Hartree): -400.617121
Free energy at 298.15 K (Hartree): -400.655137
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1598.1436862541
Atomization energy at 298.15 K (kcal/mol): -1608.288624257
Atomization enthalpy at 298.15 K (kcal/mol): -1617.17854426
Atomization free energy at 298.15 K (kcal/mol): -1487.823839