Molecule SMILES: OCC1C(CO)N1C=O
Rotational constants A, B, C (GHz): 1.99123, 1.18403, 0.8023
Dipole moment mu (Debye): 2.3861
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1401.668
Zero-point vibrational energy (Hartree): 0.145764
Internal energy at 0 K (Hartree): -476.199569
Internal energy at 298.15 K (Hartree): -476.189653
Enthalpy at 298.15 K (Hartree): -476.188709
Free energy at 298.15 K (Hartree): -476.235449
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1685.2720558861
Atomization energy at 298.15 K (kcal/mol): -1695.046763579
Atomization enthalpy at 298.15 K (kcal/mol): -1705.122675592
Atomization free energy at 298.15 K (kcal/mol): -1564.3975072521