Molecule SMILES: CC1(CCCO1)C#N
Rotational constants A, B, C (GHz): 2.85065, 1.94279, 1.64261
Dipole moment mu (Debye): 4.018
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 879.8673
Zero-point vibrational energy (Hartree): 0.142544
Internal energy at 0 K (Hartree): -363.88961
Internal energy at 298.15 K (Hartree): -363.881641
Enthalpy at 298.15 K (Hartree): -363.880697
Free energy at 298.15 K (Hartree): -363.92219
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1667.9697502291
Atomization energy at 298.15 K (kcal/mol): -1678.0782927101
Atomization enthalpy at 298.15 K (kcal/mol): -1687.561836227
Atomization free energy at 298.15 K (kcal/mol): -1554.6635876441