Molecule SMILES: O=C1OC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.69355, 1.00605, 0.95164
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1188.4509
Zero-point vibrational energy (Hartree): 0.100459
Internal energy at 0 K (Hartree): -436.695122
Internal energy at 298.15 K (Hartree): -436.687449
Enthalpy at 298.15 K (Hartree): -436.686505
Free energy at 298.15 K (Hartree): -436.728024
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1506.0881159541
Atomization energy at 298.15 K (kcal/mol): -1513.716742867
Atomization enthalpy at 298.15 K (kcal/mol): -1521.42067086
Atomization free energy at 298.15 K (kcal/mol): -1410.3427927341