Molecule SMILES: CC12CC1C(O2)C#N
Rotational constants A, B, C (GHz): 4.24384, 1.56531, 1.38452
Dipole moment mu (Debye): 4.2681
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 915.1306
Zero-point vibrational energy (Hartree): 0.118127
Internal energy at 0 K (Hartree): -362.633974
Internal energy at 298.15 K (Hartree): -362.626637
Enthalpy at 298.15 K (Hartree): -362.625693
Free energy at 298.15 K (Hartree): -362.665522
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -1507.8984794191
Atomization energy at 298.15 K (kcal/mol): -1516.6265021001
Atomization enthalpy at 298.15 K (kcal/mol): -1524.924053607
Atomization free energy at 298.15 K (kcal/mol): -1407.3156893181