Molecule SMILES: CN1C2CC2CCC1=O
Rotational constants A, B, C (GHz): 2.463, 1.70587, 1.1422
Dipole moment mu (Debye): 3.6236
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1109.6149
Zero-point vibrational energy (Hartree): 0.173078
Internal energy at 0 K (Hartree): -403.182162
Internal energy at 298.15 K (Hartree): -403.173856
Enthalpy at 298.15 K (Hartree): -403.172912
Free energy at 298.15 K (Hartree): -403.215026
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1947.358092335
Atomization energy at 298.15 K (kcal/mol): -1959.9214500241
Atomization enthalpy at 298.15 K (kcal/mol): -1971.183354047
Atomization free energy at 298.15 K (kcal/mol): -1811.7320621291