Molecule SMILES: OC12CC(C1)C2C#N
Rotational constants A, B, C (GHz): 3.54982, 1.85159, 1.53128
Dipole moment mu (Debye): 4.9379
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 845.0877
Zero-point vibrational energy (Hartree): 0.119468
Internal energy at 0 K (Hartree): -362.627443
Internal energy at 298.15 K (Hartree): -362.620474
Enthalpy at 298.15 K (Hartree): -362.619529
Free energy at 298.15 K (Hartree): -362.65847
Heat capacity at 298.15 K (cal/mol K): 26.728
Atomization energy at 0 K (kcal/mol): -1503.8002181401
Atomization energy at 298.15 K (kcal/mol): -1512.7591641331
Atomization enthalpy at 298.15 K (kcal/mol): -1521.056088131
Atomization free energy at 298.15 K (kcal/mol): -1402.89049585