Molecule SMILES: CC1(COCC#N)CO1
Rotational constants A, B, C (GHz): 4.39652, 0.70845, 0.67597
Dipole moment mu (Debye): 5.2335
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1657.8453
Zero-point vibrational energy (Hartree): 0.144776
Internal energy at 0 K (Hartree): -439.060759
Internal energy at 298.15 K (Hartree): -439.051012
Enthalpy at 298.15 K (Hartree): -439.050068
Free energy at 298.15 K (Hartree): -439.096682
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1734.8433843591
Atomization energy at 298.15 K (kcal/mol): -1744.724768582
Atomization enthalpy at 298.15 K (kcal/mol): -1754.800680595
Atomization free energy at 298.15 K (kcal/mol): -1614.251842284