Molecule SMILES: CCCC12CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.1278, 0.87907, 0.79896
Dipole moment mu (Debye): 3.1219
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1502.9529
Zero-point vibrational energy (Hartree): 0.170203
Internal energy at 0 K (Hartree): -403.132486
Internal energy at 298.15 K (Hartree): -403.123473
Enthalpy at 298.15 K (Hartree): -403.122528
Free energy at 298.15 K (Hartree): -403.16683
Heat capacity at 298.15 K (cal/mol K): 33.74
Atomization energy at 0 K (kcal/mol): -1916.1859552511
Atomization energy at 298.15 K (kcal/mol): -1928.3056640771
Atomization enthalpy at 298.15 K (kcal/mol): -1939.566940591
Atomization free energy at 298.15 K (kcal/mol): -1781.4886383651