Molecule SMILES: OC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 3.23954, 1.99972, 1.58095
Dipole moment mu (Debye): 4.0424
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 828.5349
Zero-point vibrational energy (Hartree): 0.119431
Internal energy at 0 K (Hartree): -362.642952
Internal energy at 298.15 K (Hartree): -362.635753
Enthalpy at 298.15 K (Hartree): -362.634809
Free energy at 298.15 K (Hartree): -362.674418
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1513.532255221
Atomization energy at 298.15 K (kcal/mol): -1522.346874144
Atomization enthalpy at 298.15 K (kcal/mol): -1530.644425651
Atomization free energy at 298.15 K (kcal/mol): -1412.898009382