Molecule SMILES: CCCc1coc(n1)O
Rotational constants A, B, C (GHz): 6.34485, 0.74356, 0.67384
Dipole moment mu (Debye): 2.505
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1647.8159
Zero-point vibrational energy (Hartree): 0.147404
Internal energy at 0 K (Hartree): -439.129585
Internal energy at 298.15 K (Hartree): -439.120634
Enthalpy at 298.15 K (Hartree): -439.11969
Free energy at 298.15 K (Hartree): -439.16412
Heat capacity at 298.15 K (cal/mol K): 32.477
Atomization energy at 0 K (kcal/mol): -1778.0323187931
Atomization energy at 298.15 K (kcal/mol): -1788.41320018
Atomization enthalpy at 298.15 K (kcal/mol): -1798.489112193
Atomization free energy at 298.15 K (kcal/mol): -1656.5697942261