Molecule SMILES: N=COC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.97139, 1.07991, 0.94395
Dipole moment mu (Debye): 3.5162
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1256.9716
Zero-point vibrational energy (Hartree): 0.148552
Internal energy at 0 K (Hartree): -401.936101
Internal energy at 298.15 K (Hartree): -401.92812
Enthalpy at 298.15 K (Hartree): -401.927176
Free energy at 298.15 K (Hartree): -401.969584
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1793.2952202
Atomization energy at 298.15 K (kcal/mol): -1804.285412826
Atomization enthalpy at 298.15 K (kcal/mol): -1814.361324839
Atomization free energy at 298.15 K (kcal/mol): -1671.428579837