Molecule SMILES: CC12CCCC1(N2)C=O
Rotational constants A, B, C (GHz): 2.30044, 1.59365, 1.15909
Dipole moment mu (Debye): 3.2933
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1130.3255
Zero-point vibrational energy (Hartree): 0.171345
Internal energy at 0 K (Hartree): -403.162554
Internal energy at 298.15 K (Hartree): -403.153962
Enthalpy at 298.15 K (Hartree): -403.153018
Free energy at 298.15 K (Hartree): -403.195506
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1935.0538958631
Atomization energy at 298.15 K (kcal/mol): -1947.4377859781
Atomization enthalpy at 298.15 K (kcal/mol): -1958.699690001
Atomization free energy at 298.15 K (kcal/mol): -1799.4830864491