Molecule SMILES: OCC1(CC#N)CC1O
Rotational constants A, B, C (GHz): 2.66268, 1.14171, 0.92406
Dipole moment mu (Debye): 5.434
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1269.7938
Zero-point vibrational energy (Hartree): 0.146312
Internal energy at 0 K (Hartree): -439.07631
Internal energy at 298.15 K (Hartree): -439.066748
Enthalpy at 298.15 K (Hartree): -439.065804
Free energy at 298.15 K (Hartree): -439.111005
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1744.601776818
Atomization energy at 298.15 K (kcal/mol): -1754.5992502061
Atomization enthalpy at 298.15 K (kcal/mol): -1764.675162219
Atomization free energy at 298.15 K (kcal/mol): -1623.2396536911