Molecule SMILES: OC1C2CCC2C1C#N
Rotational constants A, B, C (GHz): 2.39789, 1.63019, 1.31445
Dipole moment mu (Debye): 3.7674
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1031.2099
Zero-point vibrational energy (Hartree): 0.148582
Internal energy at 0 K (Hartree): -401.933888
Internal energy at 298.15 K (Hartree): -401.925664
Enthalpy at 298.15 K (Hartree): -401.92472
Free energy at 298.15 K (Hartree): -401.967498
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1791.9065427831
Atomization energy at 298.15 K (kcal/mol): -1802.744250722
Atomization enthalpy at 298.15 K (kcal/mol): -1812.820162735
Atomization free energy at 298.15 K (kcal/mol): -1670.1195960631