Molecule SMILES: CC12CC1C(N)=CC2=O
Rotational constants A, B, C (GHz): 2.67785, 1.53709, 1.12909
Dipole moment mu (Debye): 5.711
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1105.8951
Zero-point vibrational energy (Hartree): 0.14824
Internal energy at 0 K (Hartree): -401.986881
Internal energy at 298.15 K (Hartree): -401.978442
Enthalpy at 298.15 K (Hartree): -401.977498
Free energy at 298.15 K (Hartree): -402.019368
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1825.16012722
Atomization energy at 298.15 K (kcal/mol): -1835.862920724
Atomization enthalpy at 298.15 K (kcal/mol): -1845.938832737
Atomization free energy at 298.15 K (kcal/mol): -1702.6684878931