Molecule SMILES: O=CC12C3CC(N13)C2=O
Rotational constants A, B, C (GHz): 2.82257, 1.70231, 1.20998
Dipole moment mu (Debye): 3.1408
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 977.2527
Zero-point vibrational energy (Hartree): 0.100469
Internal energy at 0 K (Hartree): -436.644989
Internal energy at 298.15 K (Hartree): -436.637786
Enthalpy at 298.15 K (Hartree): -436.636842
Free energy at 298.15 K (Hartree): -436.677018
Heat capacity at 298.15 K (cal/mol K): 26.52
Atomization energy at 0 K (kcal/mol): -1474.6292072571
Atomization energy at 298.15 K (kcal/mol): -1482.5527634
Atomization enthalpy at 298.15 K (kcal/mol): -1490.256691393
Atomization free energy at 298.15 K (kcal/mol): -1378.3360686801