Molecule SMILES: O=C(CCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.60349, 0.68138, 0.61848
Dipole moment mu (Debye): 3.9701
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1706.0205
Zero-point vibrational energy (Hartree): 0.121993
Internal energy at 0 K (Hartree): -437.88095
Internal energy at 298.15 K (Hartree): -437.871731
Enthalpy at 298.15 K (Hartree): -437.870787
Free energy at 298.15 K (Hartree): -437.916762
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1622.3542384921
Atomization energy at 298.15 K (kcal/mol): -1630.7898419791
Atomization enthalpy at 298.15 K (kcal/mol): -1639.679761982
Atomization free energy at 298.15 K (kcal/mol): -1515.06400469