Molecule SMILES: CC1(CCC#N)CC1O
Rotational constants A, B, C (GHz): 4.31867, 0.71248, 0.68162
Dipole moment mu (Debye): 4.5131
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1655.8432
Zero-point vibrational energy (Hartree): 0.169147
Internal energy at 0 K (Hartree): -403.152081
Internal energy at 298.15 K (Hartree): -403.142039
Enthalpy at 298.15 K (Hartree): -403.141095
Free energy at 298.15 K (Hartree): -403.187366
Heat capacity at 298.15 K (cal/mol K): 36.574
Atomization energy at 0 K (kcal/mol): -1928.481994106
Atomization energy at 298.15 K (kcal/mol): -1939.9559961711
Atomization enthalpy at 298.15 K (kcal/mol): -1951.217900194
Atomization free energy at 298.15 K (kcal/mol): -1794.3751631891