Molecule SMILES: OC1C2C(O)C1C21CN1
Rotational constants A, B, C (GHz): 3.35206, 1.35534, 1.10768
Dipole moment mu (Debye): 3.7745
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1101.0529
Zero-point vibrational energy (Hartree): 0.148414
Internal energy at 0 K (Hartree): -438.988803
Internal energy at 298.15 K (Hartree): -438.98115
Enthalpy at 298.15 K (Hartree): -438.980206
Free energy at 298.15 K (Hartree): -439.020426
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1689.6903467551
Atomization energy at 298.15 K (kcal/mol): -1700.8857348241
Atomization enthalpy at 298.15 K (kcal/mol): -1710.961646837
Atomization free energy at 298.15 K (kcal/mol): -1566.40051598