Molecule SMILES: CC1N=COCCC1O
Rotational constants A, B, C (GHz): 2.35937, 1.59306, 1.13867
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1133.1612
Zero-point vibrational energy (Hartree): 0.171449
Internal energy at 0 K (Hartree): -440.288343
Internal energy at 298.15 K (Hartree): -440.279406
Enthalpy at 298.15 K (Hartree): -440.278462
Free energy at 298.15 K (Hartree): -440.32198
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1877.311772701
Atomization energy at 298.15 K (kcal/mol): -1889.478544702
Atomization enthalpy at 298.15 K (kcal/mol): -1900.740448725
Atomization free energy at 298.15 K (kcal/mol): -1741.91478328