Molecule SMILES: N=C1COCCCO1
Rotational constants A, B, C (GHz): 3.48789, 1.93276, 1.36835
Dipole moment mu (Debye): 3.5613
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 903.6284
Zero-point vibrational energy (Hartree): 0.1442
Internal energy at 0 K (Hartree): -400.997818
Internal energy at 298.15 K (Hartree): -400.990541
Enthalpy at 298.15 K (Hartree): -400.989597
Free energy at 298.15 K (Hartree): -401.029609
Heat capacity at 298.15 K (cal/mol K): 27.282
Atomization energy at 0 K (kcal/mol): -1599.195391338
Atomization energy at 298.15 K (kcal/mol): -1609.737542538
Atomization enthalpy at 298.15 K (kcal/mol): -1619.221086055
Atomization free energy at 298.15 K (kcal/mol): -1485.13810048