Molecule SMILES: CCCc1conc1O
Rotational constants A, B, C (GHz): 3.29039, 0.99504, 0.80958
Dipole moment mu (Debye): 2.0706
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1422.0273
Zero-point vibrational energy (Hartree): 0.147551
Internal energy at 0 K (Hartree): -439.09168
Internal energy at 298.15 K (Hartree): -439.08283
Enthalpy at 298.15 K (Hartree): -439.081886
Free energy at 298.15 K (Hartree): -439.126101
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1754.2465901481
Atomization energy at 298.15 K (kcal/mol): -1764.6908499441
Atomization enthalpy at 298.15 K (kcal/mol): -1774.766761957
Atomization free energy at 298.15 K (kcal/mol): -1632.7125295551