Molecule SMILES: N=COCC1COC1=O
Rotational constants A, B, C (GHz): 3.39141, 1.03518, 0.82883
Dipole moment mu (Debye): 4.1119
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1323.6528
Zero-point vibrational energy (Hartree): 0.123887
Internal energy at 0 K (Hartree): -475.034193
Internal energy at 298.15 K (Hartree): -475.025543
Enthalpy at 298.15 K (Hartree): -475.024598
Free energy at 298.15 K (Hartree): -475.06909
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1581.8397474161
Atomization energy at 298.15 K (kcal/mol): -1590.631776015
Atomization enthalpy at 298.15 K (kcal/mol): -1599.521068509
Atomization free energy at 298.15 K (kcal/mol): -1473.7193192071