Molecule SMILES: O=C1CCC2(OC12)C#N
Rotational constants A, B, C (GHz): 3.8034, 1.19846, 1.07707
Dipole moment mu (Debye): 2.6798
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1087.9926
Zero-point vibrational energy (Hartree): 0.100904
Internal energy at 0 K (Hartree): -436.702455
Internal energy at 298.15 K (Hartree): -436.695021
Enthalpy at 298.15 K (Hartree): -436.694077
Free energy at 298.15 K (Hartree): -436.734644
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1510.6896394511
Atomization energy at 298.15 K (kcal/mol): -1518.468241015
Atomization enthalpy at 298.15 K (kcal/mol): -1526.172169008
Atomization free energy at 298.15 K (kcal/mol): -1414.4969023141