Molecule SMILES: CC1(CO1)C(O)C#N
Rotational constants A, B, C (GHz): 3.00379, 1.88686, 1.34056
Dipole moment mu (Debye): 3.9645
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 911.4321
Zero-point vibrational energy (Hartree): 0.116625
Internal energy at 0 K (Hartree): -399.782761
Internal energy at 298.15 K (Hartree): -399.774332
Enthalpy at 298.15 K (Hartree): -399.773388
Free energy at 298.15 K (Hartree): -399.815725
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1464.5878082391
Atomization energy at 298.15 K (kcal/mol): -1472.629963583
Atomization enthalpy at 298.15 K (kcal/mol): -1480.92751509
Atomization free energy at 298.15 K (kcal/mol): -1364.63754721