Molecule SMILES: COC(C)C1OC1C#N
Rotational constants A, B, C (GHz): 2.40015, 1.18957, 1.02411
Dipole moment mu (Debye): 3.8589
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1252.641
Zero-point vibrational energy (Hartree): 0.144985
Internal energy at 0 K (Hartree): -439.057011
Internal energy at 298.15 K (Hartree): -439.047197
Enthalpy at 298.15 K (Hartree): -439.046253
Free energy at 298.15 K (Hartree): -439.093162
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1732.4914806271
Atomization energy at 298.15 K (kcal/mol): -1742.3308217471
Atomization enthalpy at 298.15 K (kcal/mol): -1752.40673376
Atomization free energy at 298.15 K (kcal/mol): -1612.0430106041