Molecule SMILES: O=C1NC2CC2OCO1
Rotational constants A, B, C (GHz): 2.92978, 1.69241, 1.23096
Dipole moment mu (Debye): 4.0114
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 987.8022
Zero-point vibrational energy (Hartree): 0.126195
Internal energy at 0 K (Hartree): -475.036401
Internal energy at 298.15 K (Hartree): -475.029111
Enthalpy at 298.15 K (Hartree): -475.028167
Free energy at 298.15 K (Hartree): -475.068321
Heat capacity at 298.15 K (cal/mol K): 28.06
Atomization energy at 0 K (kcal/mol): -1583.2252872881
Atomization energy at 298.15 K (kcal/mol): -1592.8707281271
Atomization enthalpy at 298.15 K (kcal/mol): -1601.76064813
Atomization free energy at 298.15 K (kcal/mol): -1473.236764786