Molecule SMILES: OC1C2CN2C1CC=O
Rotational constants A, B, C (GHz): 3.15072, 1.06943, 0.91049
Dipole moment mu (Debye): 3.1915
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1280.9662
Zero-point vibrational energy (Hartree): 0.146333
Internal energy at 0 K (Hartree): -439.035127
Internal energy at 298.15 K (Hartree): -439.026318
Enthalpy at 298.15 K (Hartree): -439.025373
Free energy at 298.15 K (Hartree): -439.069746
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1718.759073671
Atomization energy at 298.15 K (kcal/mol): -1729.2290613361
Atomization enthalpy at 298.15 K (kcal/mol): -1739.30434584
Atomization free energy at 298.15 K (kcal/mol): -1597.3492598601