Molecule SMILES: OC1C2CNC(=O)C1O2
Rotational constants A, B, C (GHz): 2.38557, 1.74699, 1.61995
Dipole moment mu (Debye): 3.4599
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 916.6305
Zero-point vibrational energy (Hartree): 0.126104
Internal energy at 0 K (Hartree): -475.032034
Internal energy at 298.15 K (Hartree): -475.024577
Enthalpy at 298.15 K (Hartree): -475.023633
Free energy at 298.15 K (Hartree): -475.063845
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1580.4849554851
Atomization energy at 298.15 K (kcal/mol): -1590.025602321
Atomization enthalpy at 298.15 K (kcal/mol): -1598.915522324
Atomization free energy at 298.15 K (kcal/mol): -1470.4280345021