Molecule SMILES: OCC(CO)C1CN1
Rotational constants A, B, C (GHz): 3.29338, 1.35776, 1.06591
Dipole moment mu (Debye): 3.7952
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1121.416
Zero-point vibrational energy (Hartree): 0.165618
Internal energy at 0 K (Hartree): -402.151875
Internal energy at 298.15 K (Hartree): -402.142983
Enthalpy at 298.15 K (Hartree): -402.142039
Free energy at 298.15 K (Hartree): -402.1856
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1695.5249254371
Atomization energy at 298.15 K (kcal/mol): -1706.8307550901
Atomization enthalpy at 298.15 K (kcal/mol): -1717.500290617
Atomization free energy at 298.15 K (kcal/mol): -1569.3102752131