Molecule SMILES: O=C1OCC1C#N
Rotational constants A, B, C (GHz): 4.91617, 2.28532, 1.69718
Dipole moment mu (Debye): 4.2614
Isotropic polarizability alpha (Bohr^3): 47.88
HOMO energy (Hartree): -0.3039
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 673.4281
Zero-point vibrational energy (Hartree): 0.06738
Internal energy at 0 K (Hartree): -359.341296
Internal energy at 298.15 K (Hartree): -359.335393
Enthalpy at 298.15 K (Hartree): -359.334449
Free energy at 298.15 K (Hartree): -359.371449
Heat capacity at 298.15 K (cal/mol K): 20.201
Atomization energy at 0 K (kcal/mol): -1092.09783833
Atomization energy at 298.15 K (kcal/mol): -1097.281690179
Atomization enthalpy at 298.15 K (kcal/mol): -1102.61488917
Atomization free energy at 298.15 K (kcal/mol): -1026.252691451