Molecule SMILES: CCOc1c(n[nH]n1)C
Rotational constants A, B, C (GHz): 3.24155, 1.08685, 0.82651
Dipole moment mu (Debye): 1.1311
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1390.6321
Zero-point vibrational energy (Hartree): 0.147697
Internal energy at 0 K (Hartree): -435.278245
Internal energy at 298.15 K (Hartree): -435.268857
Enthalpy at 298.15 K (Hartree): -435.267913
Free energy at 298.15 K (Hartree): -435.313423
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1710.442696894
Atomization energy at 298.15 K (kcal/mol): -1720.548729339
Atomization enthalpy at 298.15 K (kcal/mol): -1730.624641352
Atomization free energy at 298.15 K (kcal/mol): -1589.023470448