Molecule SMILES: CCCC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.02709, 0.7328, 0.70176
Dipole moment mu (Debye): 3.8438
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1681.1675
Zero-point vibrational energy (Hartree): 0.169045
Internal energy at 0 K (Hartree): -403.152101
Internal energy at 298.15 K (Hartree): -403.142006
Enthalpy at 298.15 K (Hartree): -403.141062
Free energy at 298.15 K (Hartree): -403.187612
Heat capacity at 298.15 K (cal/mol K): 36.558
Atomization energy at 0 K (kcal/mol): -1928.4945442861
Atomization energy at 298.15 K (kcal/mol): -1939.9352883741
Atomization enthalpy at 298.15 K (kcal/mol): -1951.197192397
Atomization free energy at 298.15 K (kcal/mol): -1794.5295304031