Molecule SMILES: OC1C2CC2C1CC#N
Rotational constants A, B, C (GHz): 3.37303, 1.22594, 1.04646
Dipole moment mu (Debye): 3.6632
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1156.0965
Zero-point vibrational energy (Hartree): 0.148266
Internal energy at 0 K (Hartree): -401.932878
Internal energy at 298.15 K (Hartree): -401.924565
Enthalpy at 298.15 K (Hartree): -401.923621
Free energy at 298.15 K (Hartree): -401.966044
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1791.2727586931
Atomization energy at 298.15 K (kcal/mol): -1802.0546183311
Atomization enthalpy at 298.15 K (kcal/mol): -1812.130530344
Atomization free energy at 298.15 K (kcal/mol): -1669.2071979771