Molecule SMILES: CCC12CC(C1)N2C=O
Rotational constants A, B, C (GHz): 2.23792, 1.51667, 1.09421
Dipole moment mu (Debye): 4.2237
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1180.8617
Zero-point vibrational energy (Hartree): 0.170443
Internal energy at 0 K (Hartree): -403.10857
Internal energy at 298.15 K (Hartree): -403.099835
Enthalpy at 298.15 K (Hartree): -403.098891
Free energy at 298.15 K (Hartree): -403.142239
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1901.1784500071
Atomization energy at 298.15 K (kcal/mol): -1913.4726063351
Atomization enthalpy at 298.15 K (kcal/mol): -1924.734510358
Atomization free energy at 298.15 K (kcal/mol): -1766.0575645461