Molecule SMILES: CC12CC(C=C1)N2C=O
Rotational constants A, B, C (GHz): 2.66445, 1.61117, 1.24632
Dipole moment mu (Debye): 4.3123
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1045.9368
Zero-point vibrational energy (Hartree): 0.147466
Internal energy at 0 K (Hartree): -401.925255
Internal energy at 298.15 K (Hartree): -401.917393
Enthalpy at 298.15 K (Hartree): -401.916449
Free energy at 298.15 K (Hartree): -401.957488
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1786.4892575861
Atomization energy at 298.15 K (kcal/mol): -1797.5541237831
Atomization enthalpy at 298.15 K (kcal/mol): -1807.630035796
Atomization free energy at 298.15 K (kcal/mol): -1663.8382309731