Molecule SMILES: N=C1COCCCCO1
Rotational constants A, B, C (GHz): 2.32676, 1.5645, 1.07791
Dipole moment mu (Debye): 3.9425
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1160.7123
Zero-point vibrational energy (Hartree): 0.173128
Internal energy at 0 K (Hartree): -440.281549
Internal energy at 298.15 K (Hartree): -440.27321
Enthalpy at 298.15 K (Hartree): -440.272265
Free energy at 298.15 K (Hartree): -440.314772
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1873.048476555
Atomization energy at 298.15 K (kcal/mol): -1885.590498938
Atomization enthalpy at 298.15 K (kcal/mol): -1896.851775452
Atomization free energy at 298.15 K (kcal/mol): -1737.391698408