Molecule SMILES: N=C1CC(OCO1)C=O
Rotational constants A, B, C (GHz): 3.05561, 1.23268, 0.91016
Dipole moment mu (Debye): 3.233
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1208.9764
Zero-point vibrational energy (Hartree): 0.124044
Internal energy at 0 K (Hartree): -475.035996
Internal energy at 298.15 K (Hartree): -475.027855
Enthalpy at 298.15 K (Hartree): -475.026911
Free energy at 298.15 K (Hartree): -475.069597
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1582.9711461431
Atomization energy at 298.15 K (kcal/mol): -1592.082576823
Atomization enthalpy at 298.15 K (kcal/mol): -1600.972496826
Atomization free energy at 298.15 K (kcal/mol): -1474.03746627