Molecule SMILES: CC12CC(N1)(C=O)C=C2
Rotational constants A, B, C (GHz): 3.47058, 1.32911, 1.14547
Dipole moment mu (Debye): 3.3612
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1103.9169
Zero-point vibrational energy (Hartree): 0.14677
Internal energy at 0 K (Hartree): -401.905135
Internal energy at 298.15 K (Hartree): -401.897081
Enthalpy at 298.15 K (Hartree): -401.896136
Free energy at 298.15 K (Hartree): -401.937546
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1773.863776506
Atomization energy at 298.15 K (kcal/mol): -1784.8081609751
Atomization enthalpy at 298.15 K (kcal/mol): -1794.883445479
Atomization free energy at 298.15 K (kcal/mol): -1651.324446495