Molecule SMILES: O=C1C2OC2CC1C#N
Rotational constants A, B, C (GHz): 2.32672, 1.7326, 1.33024
Dipole moment mu (Debye): 5.6748
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 967.3246
Zero-point vibrational energy (Hartree): 0.101457
Internal energy at 0 K (Hartree): -436.698953
Internal energy at 298.15 K (Hartree): -436.691616
Enthalpy at 298.15 K (Hartree): -436.690672
Free energy at 298.15 K (Hartree): -436.731244
Heat capacity at 298.15 K (cal/mol K): 27.034
Atomization energy at 0 K (kcal/mol): -1508.4921029331
Atomization energy at 298.15 K (kcal/mol): -1516.3315728701
Atomization enthalpy at 298.15 K (kcal/mol): -1524.035500863
Atomization free energy at 298.15 K (kcal/mol): -1412.363371714