Molecule SMILES: N=C1OCCC1=O
Rotational constants A, B, C (GHz): 3.73625, 3.38927, 1.82834
Dipole moment mu (Debye): 4.5026
Isotropic polarizability alpha (Bohr^3): 52.59
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 647.0257
Zero-point vibrational energy (Hartree): 0.090979
Internal energy at 0 K (Hartree): -360.539944
Internal energy at 298.15 K (Hartree): -360.533906
Enthalpy at 298.15 K (Hartree): -360.532962
Free energy at 298.15 K (Hartree): -360.570233
Heat capacity at 298.15 K (cal/mol K): 21.503
Atomization energy at 0 K (kcal/mol): -1216.408626248
Atomization energy at 298.15 K (kcal/mol): -1223.28486987
Atomization enthalpy at 298.15 K (kcal/mol): -1229.804060871
Atomization free energy at 298.15 K (kcal/mol): -1137.277858821