Molecule SMILES: OC1(CC1)C1CC1C#N
Rotational constants A, B, C (GHz): 2.72379, 1.33312, 1.1204
Dipole moment mu (Debye): 3.8969
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1140.2966
Zero-point vibrational energy (Hartree): 0.147203
Internal energy at 0 K (Hartree): -401.93589
Internal energy at 298.15 K (Hartree): -401.927351
Enthalpy at 298.15 K (Hartree): -401.926407
Free energy at 298.15 K (Hartree): -401.969101
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1793.162815801
Atomization energy at 298.15 K (kcal/mol): -1803.8028584051
Atomization enthalpy at 298.15 K (kcal/mol): -1813.878770418
Atomization free energy at 298.15 K (kcal/mol): -1671.1254929901