Molecule SMILES: CC12CC(N=CO1)C2O
Rotational constants A, B, C (GHz): 2.36314, 1.85909, 1.67513
Dipole moment mu (Debye): 1.7804
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 929.0122
Zero-point vibrational energy (Hartree): 0.148713
Internal energy at 0 K (Hartree): -439.086138
Internal energy at 298.15 K (Hartree): -439.078476
Enthalpy at 298.15 K (Hartree): -439.077532
Free energy at 298.15 K (Hartree): -439.117632
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1750.7689352701
Atomization energy at 298.15 K (kcal/mol): -1761.9586757581
Atomization enthalpy at 298.15 K (kcal/mol): -1772.0345877711
Atomization free energy at 298.15 K (kcal/mol): -1627.3981558341