Molecule SMILES: CN1CC2CCC12C=O
Rotational constants A, B, C (GHz): 2.03503, 1.79041, 1.20049
Dipole moment mu (Debye): 2.5821
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1113.8821
Zero-point vibrational energy (Hartree): 0.169904
Internal energy at 0 K (Hartree): -403.113376
Internal energy at 298.15 K (Hartree): -403.104535
Enthalpy at 298.15 K (Hartree): -403.103591
Free energy at 298.15 K (Hartree): -403.146992
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1904.1942582611
Atomization energy at 298.15 K (kcal/mol): -1916.4218986351
Atomization enthalpy at 298.15 K (kcal/mol): -1927.683802658
Atomization free energy at 298.15 K (kcal/mol): -1769.040114823