Molecule SMILES: COC(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.31171, 1.18707, 0.92486
Dipole moment mu (Debye): 4.6057
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1312.068
Zero-point vibrational energy (Hartree): 0.145537
Internal energy at 0 K (Hartree): -439.059414
Internal energy at 298.15 K (Hartree): -439.049645
Enthalpy at 298.15 K (Hartree): -439.0487
Free energy at 298.15 K (Hartree): -439.09477
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1733.999384754
Atomization energy at 298.15 K (kcal/mol): -1743.866963779
Atomization enthalpy at 298.15 K (kcal/mol): -1753.942248283
Atomization free energy at 298.15 K (kcal/mol): -1613.052045076