Molecule SMILES: N=COC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.13295, 1.25213, 1.17197
Dipole moment mu (Debye): 3.1372
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1128.7034
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -401.935795
Internal energy at 298.15 K (Hartree): -401.927915
Enthalpy at 298.15 K (Hartree): -401.926971
Free energy at 298.15 K (Hartree): -401.968793
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1793.103202446
Atomization energy at 298.15 K (kcal/mol): -1804.156773481
Atomization enthalpy at 298.15 K (kcal/mol): -1814.232685494
Atomization free energy at 298.15 K (kcal/mol): -1670.932220218