Molecule SMILES: N=C1CC(CCC=O)O1
Rotational constants A, B, C (GHz): 5.61897, 0.64443, 0.61539
Dipole moment mu (Debye): 1.2788
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1755.456
Zero-point vibrational energy (Hartree): 0.146158
Internal energy at 0 K (Hartree): -439.097326
Internal energy at 298.15 K (Hartree): -439.088237
Enthalpy at 298.15 K (Hartree): -439.087293
Free energy at 298.15 K (Hartree): -439.132808
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1757.7895059621
Atomization energy at 298.15 K (kcal/mol): -1768.0837911071
Atomization enthalpy at 298.15 K (kcal/mol): -1778.15970312
Atomization free energy at 298.15 K (kcal/mol): -1636.9212324181