Molecule SMILES: N=C1OC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.45586, 1.5792, 1.33698
Dipole moment mu (Debye): 2.9109
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 983.894
Zero-point vibrational energy (Hartree): 0.150661
Internal energy at 0 K (Hartree): -401.896655
Internal energy at 298.15 K (Hartree): -401.890046
Enthalpy at 298.15 K (Hartree): -401.889102
Free energy at 298.15 K (Hartree): -401.92741
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1768.542500186
Atomization energy at 298.15 K (kcal/mol): -1780.39363516
Atomization enthalpy at 298.15 K (kcal/mol): -1790.469547173
Atomization free energy at 298.15 K (kcal/mol): -1644.964015271