Molecule SMILES: OC12CC1C=CC21CN1
Rotational constants A, B, C (GHz): 2.5004, 1.89087, 1.35747
Dipole moment mu (Debye): 1.2468
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 980.6164
Zero-point vibrational energy (Hartree): 0.148771
Internal energy at 0 K (Hartree): -401.910892
Internal energy at 298.15 K (Hartree): -401.903368
Enthalpy at 298.15 K (Hartree): -401.902424
Free energy at 298.15 K (Hartree): -401.942346
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1777.4763458191
Atomization energy at 298.15 K (kcal/mol): -1788.753310058
Atomization enthalpy at 298.15 K (kcal/mol): -1798.829222071
Atomization free energy at 298.15 K (kcal/mol): -1654.336489695