Molecule SMILES: CN1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.87652, 3.19642, 2.05101
Dipole moment mu (Debye): 3.6287
Isotropic polarizability alpha (Bohr^3): 58.22
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 648.7055
Zero-point vibrational energy (Hartree): 0.113804
Internal energy at 0 K (Hartree): -324.566515
Internal energy at 298.15 K (Hartree): -324.56009
Enthalpy at 298.15 K (Hartree): -324.559146
Free energy at 298.15 K (Hartree): -324.59675
Heat capacity at 298.15 K (cal/mol K): 23.436
Atomization energy at 0 K (kcal/mol): -1369.415400736
Atomization energy at 298.15 K (kcal/mol): -1377.826531372
Atomization enthalpy at 298.15 K (kcal/mol): -1385.531714383
Atomization free energy at 298.15 K (kcal/mol): -1277.135809723