Molecule SMILES: CC12CC=CC1NC2=O
Rotational constants A, B, C (GHz): 2.42366, 1.6865, 1.45776
Dipole moment mu (Debye): 3.4132
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 995.3616
Zero-point vibrational energy (Hartree): 0.148751
Internal energy at 0 K (Hartree): -401.988563
Internal energy at 298.15 K (Hartree): -401.980645
Enthalpy at 298.15 K (Hartree): -401.979701
Free energy at 298.15 K (Hartree): -402.020776
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1826.2155973581
Atomization energy at 298.15 K (kcal/mol): -1837.2453230511
Atomization enthalpy at 298.15 K (kcal/mol): -1847.321235064
Atomization free energy at 298.15 K (kcal/mol): -1703.5520205651