Molecule SMILES: N=COC1CCCCO1
Rotational constants A, B, C (GHz): 4.21374, 0.92823, 0.79972
Dipole moment mu (Debye): 4.1614
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1445.9277
Zero-point vibrational energy (Hartree): 0.172289
Internal energy at 0 K (Hartree): -440.300004
Internal energy at 298.15 K (Hartree): -440.291417
Enthalpy at 298.15 K (Hartree): -440.290473
Free energy at 298.15 K (Hartree): -440.333785
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1884.62915515
Atomization energy at 298.15 K (kcal/mol): -1897.0155553011
Atomization enthalpy at 298.15 K (kcal/mol): -1908.277459324
Atomization free energy at 298.15 K (kcal/mol): -1749.322527025