Molecule SMILES: N=C1OCCCC11CO1
Rotational constants A, B, C (GHz): 2.33212, 1.83502, 1.27749
Dipole moment mu (Debye): 2.8981
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1026.6955
Zero-point vibrational energy (Hartree): 0.149177
Internal energy at 0 K (Hartree): -439.079922
Internal energy at 298.15 K (Hartree): -439.072048
Enthalpy at 298.15 K (Hartree): -439.071103
Free energy at 298.15 K (Hartree): -439.112584
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1746.8683393261
Atomization energy at 298.15 K (kcal/mol): -1757.9250479061
Atomization enthalpy at 298.15 K (kcal/mol): -1768.00033241
Atomization free energy at 298.15 K (kcal/mol): -1624.2304904021