Molecule SMILES: O=C1OCOCC2CN12
Rotational constants A, B, C (GHz): 2.34204, 2.0656, 1.24913
Dipole moment mu (Debye): 3.8102
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 970.3534
Zero-point vibrational energy (Hartree): 0.126053
Internal energy at 0 K (Hartree): -475.020828
Internal energy at 298.15 K (Hartree): -475.013611
Enthalpy at 298.15 K (Hartree): -475.012667
Free energy at 298.15 K (Hartree): -475.05274
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1573.4530896311
Atomization energy at 298.15 K (kcal/mol): -1583.1443386271
Atomization enthalpy at 298.15 K (kcal/mol): -1592.0342586301
Atomization free energy at 298.15 K (kcal/mol): -1463.459547057