Molecule SMILES: CC1OC(=O)C1(C)C#N
Rotational constants A, B, C (GHz): 1.98423, 1.59653, 1.23867
Dipole moment mu (Debye): 4.9769
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1086.639
Zero-point vibrational energy (Hartree): 0.12279
Internal energy at 0 K (Hartree): -437.930476
Internal energy at 298.15 K (Hartree): -437.9215
Enthalpy at 298.15 K (Hartree): -437.920556
Free energy at 298.15 K (Hartree): -437.964219
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1653.4322492261
Atomization energy at 298.15 K (kcal/mol): -1662.0203374
Atomization enthalpy at 298.15 K (kcal/mol): -1670.910257403
Atomization free energy at 298.15 K (kcal/mol): -1544.843699303