Molecule SMILES: N=C1COCCO1
Rotational constants A, B, C (GHz): 4.86085, 2.6704, 1.83343
Dipole moment mu (Debye): 2.8881
Isotropic polarizability alpha (Bohr^3): 55.28
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 672.6732
Zero-point vibrational energy (Hartree): 0.115419
Internal energy at 0 K (Hartree): -361.714679
Internal energy at 298.15 K (Hartree): -361.708584
Enthalpy at 298.15 K (Hartree): -361.707639
Free energy at 298.15 K (Hartree): -361.744774
Heat capacity at 298.15 K (cal/mol K): 22.477
Atomization energy at 0 K (kcal/mol): -1325.713791449
Atomization energy at 298.15 K (kcal/mol): -1334.331372546
Atomization enthalpy at 298.15 K (kcal/mol): -1342.035928048
Atomization free energy at 298.15 K (kcal/mol): -1233.090325504