Molecule SMILES: OC1CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.86938, 2.44212, 1.73017
Dipole moment mu (Debye): 2.2131
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 776.9755
Zero-point vibrational energy (Hartree): 0.119255
Internal energy at 0 K (Hartree): -399.75072
Internal energy at 298.15 K (Hartree): -399.74389
Enthalpy at 298.15 K (Hartree): -399.742946
Free energy at 298.15 K (Hartree): -399.78158
Heat capacity at 298.15 K (cal/mol K): 26.052
Atomization energy at 0 K (kcal/mol): -1444.48179237
Atomization energy at 298.15 K (kcal/mol): -1453.5273346051
Atomization enthalpy at 298.15 K (kcal/mol): -1461.824886112
Atomization free energy at 298.15 K (kcal/mol): -1343.211252405