Molecule SMILES: C1NC1C1OC2COC12
Rotational constants A, B, C (GHz): 3.85341, 1.17162, 1.05368
Dipole moment mu (Debye): 0.7573
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1172.6931
Zero-point vibrational energy (Hartree): 0.148752
Internal energy at 0 K (Hartree): -439.003427
Internal energy at 298.15 K (Hartree): -438.995817
Enthalpy at 298.15 K (Hartree): -438.994873
Free energy at 298.15 K (Hartree): -439.036244
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1698.867038371
Atomization energy at 298.15 K (kcal/mol): -1710.089409327
Atomization enthalpy at 298.15 K (kcal/mol): -1720.16532134
Atomization free energy at 298.15 K (kcal/mol): -1576.326453342