Molecule SMILES: CC12CC1C=CN2C=O
Rotational constants A, B, C (GHz): 2.72832, 1.55119, 1.13764
Dipole moment mu (Debye): 3.7889
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1091.4575
Zero-point vibrational energy (Hartree): 0.14816
Internal energy at 0 K (Hartree): -401.974007
Internal energy at 298.15 K (Hartree): -401.965992
Enthalpy at 298.15 K (Hartree): -401.965048
Free energy at 298.15 K (Hartree): -402.006373
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1817.081576354
Atomization energy at 298.15 K (kcal/mol): -1828.0504336741
Atomization enthalpy at 298.15 K (kcal/mol): -1838.126345687
Atomization free energy at 298.15 K (kcal/mol): -1694.5140084381