Molecule SMILES: O=CC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.02535, 1.94082, 1.38341
Dipole moment mu (Debye): 3.4697
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 891.5617
Zero-point vibrational energy (Hartree): 0.117792
Internal energy at 0 K (Hartree): -399.749622
Internal energy at 298.15 K (Hartree): -399.742071
Enthalpy at 298.15 K (Hartree): -399.741127
Free energy at 298.15 K (Hartree): -399.781922
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1443.792787488
Atomization energy at 298.15 K (kcal/mol): -1452.385895734
Atomization enthalpy at 298.15 K (kcal/mol): -1460.683447241
Atomization free energy at 298.15 K (kcal/mol): -1343.4258604831