Molecule SMILES: CN1CC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.72618, 1.59182, 1.16872
Dipole moment mu (Debye): 3.5888
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1107.1186
Zero-point vibrational energy (Hartree): 0.173246
Internal energy at 0 K (Hartree): -403.189265
Internal energy at 298.15 K (Hartree): -403.181035
Enthalpy at 298.15 K (Hartree): -403.180091
Free energy at 298.15 K (Hartree): -403.222196
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1951.815288762
Atomization energy at 298.15 K (kcal/mol): -1964.4263371351
Atomization enthalpy at 298.15 K (kcal/mol): -1975.688241158
Atomization free energy at 298.15 K (kcal/mol): -1816.231301659