Molecule SMILES: N=C1CC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.43626, 1.47742, 1.39241
Dipole moment mu (Debye): 3.3484
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 989.6639
Zero-point vibrational energy (Hartree): 0.150457
Internal energy at 0 K (Hartree): -401.940253
Internal energy at 298.15 K (Hartree): -401.933373
Enthalpy at 298.15 K (Hartree): -401.932429
Free energy at 298.15 K (Hartree): -401.971707
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1795.900637568
Atomization energy at 298.15 K (kcal/mol): -1807.5817176031
Atomization enthalpy at 298.15 K (kcal/mol): -1817.657629616
Atomization free energy at 298.15 K (kcal/mol): -1672.760781444