Molecule SMILES: C1C(CO1)(CCO)C#N
Rotational constants A, B, C (GHz): 2.18586, 1.1725, 0.88634
Dipole moment mu (Debye): 2.3038
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1328.1703
Zero-point vibrational energy (Hartree): 0.146731
Internal energy at 0 K (Hartree): -439.065344
Internal energy at 298.15 K (Hartree): -439.055893
Enthalpy at 298.15 K (Hartree): -439.054949
Free energy at 298.15 K (Hartree): -439.100411
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1737.7205131241
Atomization energy at 298.15 K (kcal/mol): -1747.7876400111
Atomization enthalpy at 298.15 K (kcal/mol): -1757.863552024
Atomization free energy at 298.15 K (kcal/mol): -1616.5918233451