Molecule SMILES: OCCC1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.88158, 1.00842, 0.89954
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1365.0265
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -440.219383
Internal energy at 298.15 K (Hartree): -440.21014
Enthalpy at 298.15 K (Hartree): -440.209196
Free energy at 298.15 K (Hartree): -440.253806
Heat capacity at 298.15 K (cal/mol K): 34.361
Atomization energy at 0 K (kcal/mol): -1834.0387520611
Atomization energy at 298.15 K (kcal/mol): -1846.0135063081
Atomization enthalpy at 298.15 K (kcal/mol): -1857.275410331
Atomization free energy at 298.15 K (kcal/mol): -1699.134984714