Molecule SMILES: CC12CN1C1CC1C2=O
Rotational constants A, B, C (GHz): 2.55775, 1.90516, 1.32058
Dipole moment mu (Debye): 2.1547
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 993.1903
Zero-point vibrational energy (Hartree): 0.147971
Internal energy at 0 K (Hartree): -401.92945
Internal energy at 298.15 K (Hartree): -401.921717
Enthalpy at 298.15 K (Hartree): -401.920773
Free energy at 298.15 K (Hartree): -401.961387
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1789.121657841
Atomization energy at 298.15 K (kcal/mol): -1800.2674726991
Atomization enthalpy at 298.15 K (kcal/mol): -1810.343384712
Atomization free energy at 298.15 K (kcal/mol): -1666.284888564