Molecule SMILES: CC12CC=CC1N2C=O
Rotational constants A, B, C (GHz): 2.40229, 1.67577, 1.28913
Dipole moment mu (Debye): 3.7684
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1045.5707
Zero-point vibrational energy (Hartree): 0.147264
Internal energy at 0 K (Hartree): -401.9579
Internal energy at 298.15 K (Hartree): -401.949701
Enthalpy at 298.15 K (Hartree): -401.948757
Free energy at 298.15 K (Hartree): -401.990528
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1806.9742888911
Atomization energy at 298.15 K (kcal/mol): -1817.8276845551
Atomization enthalpy at 298.15 K (kcal/mol): -1827.903596568
Atomization free energy at 298.15 K (kcal/mol): -1684.5711283331