Molecule SMILES: N=C1CC(=O)OCO1
Rotational constants A, B, C (GHz): 3.72247, 1.95039, 1.37812
Dipole moment mu (Debye): 3.5746
Isotropic polarizability alpha (Bohr^3): 55.64
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 836.6061
Zero-point vibrational energy (Hartree): 0.096797
Internal energy at 0 K (Hartree): -435.78112
Internal energy at 298.15 K (Hartree): -435.774593
Enthalpy at 298.15 K (Hartree): -435.773649
Free energy at 298.15 K (Hartree): -435.812172
Heat capacity at 298.15 K (cal/mol K): 24.034
Atomization energy at 0 K (kcal/mol): -1327.224833121
Atomization energy at 298.15 K (kcal/mol): -1334.682777586
Atomization enthalpy at 298.15 K (kcal/mol): -1341.794337083
Atomization free energy at 298.15 K (kcal/mol): -1239.189712984