Molecule SMILES: OC1C2OCC2C1C#N
Rotational constants A, B, C (GHz): 2.4995, 1.63778, 1.32736
Dipole moment mu (Debye): 4.3511
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 989.7208
Zero-point vibrational energy (Hartree): 0.124567
Internal energy at 0 K (Hartree): -437.849769
Internal energy at 298.15 K (Hartree): -437.841806
Enthalpy at 298.15 K (Hartree): -437.840862
Free energy at 298.15 K (Hartree): -437.883086
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1602.7878803631
Atomization energy at 298.15 K (kcal/mol): -1612.011635154
Atomization enthalpy at 298.15 K (kcal/mol): -1620.901555157
Atomization free energy at 298.15 K (kcal/mol): -1493.932011606