Molecule SMILES: O=C1OCCC1C#N
Rotational constants A, B, C (GHz): 2.95721, 2.07594, 1.47734
Dipole moment mu (Debye): 5.1799
Isotropic polarizability alpha (Bohr^3): 57.82
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 833.2778
Zero-point vibrational energy (Hartree): 0.097106
Internal energy at 0 K (Hartree): -398.653773
Internal energy at 298.15 K (Hartree): -398.646956
Enthalpy at 298.15 K (Hartree): -398.646011
Free energy at 298.15 K (Hartree): -398.685325
Heat capacity at 298.15 K (cal/mol K): 24.23
Atomization energy at 0 K (kcal/mol): -1383.9892972611
Atomization energy at 298.15 K (kcal/mol): -1391.265891625
Atomization enthalpy at 298.15 K (kcal/mol): -1398.376823613
Atomization free energy at 298.15 K (kcal/mol): -1296.523955296