Molecule SMILES: N=C1OCCCCCO1
Rotational constants A, B, C (GHz): 2.13021, 1.78797, 1.22229
Dipole moment mu (Debye): 3.4179
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1090.0749
Zero-point vibrational energy (Hartree): 0.173607
Internal energy at 0 K (Hartree): -440.300907
Internal energy at 298.15 K (Hartree): -440.29281
Enthalpy at 298.15 K (Hartree): -440.291866
Free energy at 298.15 K (Hartree): -440.33351
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1885.195795777
Atomization energy at 298.15 K (kcal/mol): -1897.889675338
Atomization enthalpy at 298.15 K (kcal/mol): -1909.151579361
Atomization free energy at 298.15 K (kcal/mol): -1749.14996205