Molecule SMILES: N=COC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.75064, 1.07239, 0.80965
Dipole moment mu (Debye): 3.2665
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1359.9527
Zero-point vibrational energy (Hartree): 0.121265
Internal energy at 0 K (Hartree): -474.987267
Internal energy at 298.15 K (Hartree): -474.978091
Enthalpy at 298.15 K (Hartree): -474.977147
Free energy at 298.15 K (Hartree): -475.02246
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1552.393260082
Atomization energy at 298.15 K (kcal/mol): -1560.855218947
Atomization enthalpy at 298.15 K (kcal/mol): -1569.74513895
Atomization free energy at 298.15 K (kcal/mol): -1444.458574537