Molecule SMILES: CC1CN2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.31027, 1.32936, 1.02451
Dipole moment mu (Debye): 4.0616
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1174.7837
Zero-point vibrational energy (Hartree): 0.148256
Internal energy at 0 K (Hartree): -401.969671
Internal energy at 298.15 K (Hartree): -401.961505
Enthalpy at 298.15 K (Hartree): -401.960561
Free energy at 298.15 K (Hartree): -402.002872
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1814.36069733
Atomization energy at 298.15 K (kcal/mol): -1825.234800791
Atomization enthalpy at 298.15 K (kcal/mol): -1835.310712804
Atomization free energy at 298.15 K (kcal/mol): -1692.3170994291