Molecule SMILES: OCC1C(C=O)N1C=O
Rotational constants A, B, C (GHz): 2.11713, 1.44596, 1.16525
Dipole moment mu (Debye): 4.3932
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1110.8002
Zero-point vibrational energy (Hartree): 0.121657
Internal energy at 0 K (Hartree): -475.006031
Internal energy at 298.15 K (Hartree): -474.996683
Enthalpy at 298.15 K (Hartree): -474.995739
Free energy at 298.15 K (Hartree): -475.040693
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1564.1678389581
Atomization energy at 298.15 K (kcal/mol): -1572.5218662751
Atomization enthalpy at 298.15 K (kcal/mol): -1581.4117862781
Atomization free energy at 298.15 K (kcal/mol): -1455.899946134