Molecule SMILES: CCOc1c(non1)C
Rotational constants A, B, C (GHz): 3.23684, 1.08456, 0.8249
Dipole moment mu (Debye): 3.8605
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1377.4539
Zero-point vibrational energy (Hartree): 0.134409
Internal energy at 0 K (Hartree): -455.113826
Internal energy at 298.15 K (Hartree): -455.104799
Enthalpy at 298.15 K (Hartree): -455.103855
Free energy at 298.15 K (Hartree): -455.148406
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1619.5392331181
Atomization energy at 298.15 K (kcal/mol): -1628.9832435681
Atomization enthalpy at 298.15 K (kcal/mol): -1638.4661595761
Atomization free energy at 298.15 K (kcal/mol): -1504.4823204231