Molecule SMILES: CCC12CC(N1C)C2=O
Rotational constants A, B, C (GHz): 2.09992, 1.50268, 1.48522
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1088.5458
Zero-point vibrational energy (Hartree): 0.169547
Internal energy at 0 K (Hartree): -403.100096
Internal energy at 298.15 K (Hartree): -403.090989
Enthalpy at 298.15 K (Hartree): -403.090045
Free energy at 298.15 K (Hartree): -403.133793
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1895.860938741
Atomization energy at 298.15 K (kcal/mol): -1907.921661721
Atomization enthalpy at 298.15 K (kcal/mol): -1919.183565744
Atomization free energy at 298.15 K (kcal/mol): -1760.7576235321