Molecule SMILES: OC1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.47779, 2.2001, 1.52536
Dipole moment mu (Debye): 3.0495
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 810.2469
Zero-point vibrational energy (Hartree): 0.12007
Internal energy at 0 K (Hartree): -399.800857
Internal energy at 298.15 K (Hartree): -399.794123
Enthalpy at 298.15 K (Hartree): -399.793179
Free energy at 298.15 K (Hartree): -399.831761
Heat capacity at 298.15 K (cal/mol K): 25.806
Atomization energy at 0 K (kcal/mol): -1475.9432111031
Atomization energy at 298.15 K (kcal/mol): -1485.048994202
Atomization enthalpy at 298.15 K (kcal/mol): -1493.346545709
Atomization free energy at 298.15 K (kcal/mol): -1374.700281534