Molecule SMILES: N=C1OC2CCC=CC12
Rotational constants A, B, C (GHz): 3.23857, 1.45839, 1.12234
Dipole moment mu (Debye): 2.9293
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1089.826
Zero-point vibrational energy (Hartree): 0.150396
Internal energy at 0 K (Hartree): -401.966241
Internal energy at 298.15 K (Hartree): -401.958946
Enthalpy at 298.15 K (Hartree): -401.958002
Free energy at 298.15 K (Hartree): -401.99815
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1812.20834146
Atomization energy at 298.15 K (kcal/mol): -1823.62900526
Atomization enthalpy at 298.15 K (kcal/mol): -1833.704917273
Atomization free energy at 298.15 K (kcal/mol): -1689.354001931