Molecule SMILES: CN1C2CC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.46832, 1.62095, 1.25619
Dipole moment mu (Debye): 2.1949
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1076.0838
Zero-point vibrational energy (Hartree): 0.17126
Internal energy at 0 K (Hartree): -403.123196
Internal energy at 298.15 K (Hartree): -403.114879
Enthalpy at 298.15 K (Hartree): -403.113935
Free energy at 298.15 K (Hartree): -403.156084
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1910.356396641
Atomization energy at 298.15 K (kcal/mol): -1922.912851731
Atomization enthalpy at 298.15 K (kcal/mol): -1934.174755754
Atomization free energy at 298.15 K (kcal/mol): -1774.7454266511