Molecule SMILES: O=CC12CCC(N1)C2=O
Rotational constants A, B, C (GHz): 2.59884, 1.56493, 1.30619
Dipole moment mu (Debye): 4.1221
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1006.6981
Zero-point vibrational energy (Hartree): 0.124638
Internal energy at 0 K (Hartree): -437.87624
Internal energy at 298.15 K (Hartree): -437.868612
Enthalpy at 298.15 K (Hartree): -437.867668
Free energy at 298.15 K (Hartree): -437.908674
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1619.3986711021
Atomization energy at 298.15 K (kcal/mol): -1628.832641408
Atomization enthalpy at 298.15 K (kcal/mol): -1637.722561411
Atomization free energy at 298.15 K (kcal/mol): -1509.9887118981