Molecule SMILES: N=C1CCOCCCO1
Rotational constants A, B, C (GHz): 2.21764, 1.64679, 1.15158
Dipole moment mu (Debye): 2.2866
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1121.9556
Zero-point vibrational energy (Hartree): 0.173205
Internal energy at 0 K (Hartree): -440.290242
Internal energy at 298.15 K (Hartree): -440.281992
Enthalpy at 298.15 K (Hartree): -440.281048
Free energy at 298.15 K (Hartree): -440.323239
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1878.503412292
Atomization energy at 298.15 K (kcal/mol): -1891.101282976
Atomization enthalpy at 298.15 K (kcal/mol): -1902.363186999
Atomization free energy at 298.15 K (kcal/mol): -1742.704817111