Molecule SMILES: CCC1(O)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.96306, 1.16279, 0.98072
Dipole moment mu (Debye): 3.7112
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1247.0068
Zero-point vibrational energy (Hartree): 0.144462
Internal energy at 0 K (Hartree): -439.080669
Internal energy at 298.15 K (Hartree): -439.070751
Enthalpy at 298.15 K (Hartree): -439.069807
Free energy at 298.15 K (Hartree): -439.115132
Heat capacity at 298.15 K (cal/mol K): 36.477
Atomization energy at 0 K (kcal/mol): -1747.3370885491
Atomization energy at 298.15 K (kcal/mol): -1757.111168733
Atomization enthalpy at 298.15 K (kcal/mol): -1767.1870807461
Atomization free energy at 298.15 K (kcal/mol): -1625.829383334