Molecule SMILES: CC12CNC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.11329, 1.64728, 1.29786
Dipole moment mu (Debye): 4.2651
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1054.6158
Zero-point vibrational energy (Hartree): 0.135379
Internal energy at 0 K (Hartree): -417.974142
Internal energy at 298.15 K (Hartree): -417.965359
Enthalpy at 298.15 K (Hartree): -417.964414
Free energy at 298.15 K (Hartree): -418.007303
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1668.562118725
Atomization energy at 298.15 K (kcal/mol): -1678.15986888
Atomization enthalpy at 298.15 K (kcal/mol): -1687.642157379
Atomization free energy at 298.15 K (kcal/mol): -1552.870794431