Molecule SMILES: CN1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.68228, 3.42332, 2.27725
Dipole moment mu (Debye): 1.9429
Isotropic polarizability alpha (Bohr^3): 58.91
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 618.7961
Zero-point vibrational energy (Hartree): 0.113338
Internal energy at 0 K (Hartree): -324.514429
Internal energy at 298.15 K (Hartree): -324.508287
Enthalpy at 298.15 K (Hartree): -324.507343
Free energy at 298.15 K (Hartree): -324.544176
Heat capacity at 298.15 K (cal/mol K): 23.203
Atomization energy at 0 K (kcal/mol): -1336.730966962
Atomization energy at 298.15 K (kcal/mol): -1345.319682645
Atomization enthalpy at 298.15 K (kcal/mol): -1353.024865656
Atomization free energy at 298.15 K (kcal/mol): -1244.145151557