Molecule SMILES: CCCc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.25596, 1.01941, 0.82359
Dipole moment mu (Debye): 0.865
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1404.6766
Zero-point vibrational energy (Hartree): 0.148659
Internal energy at 0 K (Hartree): -435.282728
Internal energy at 298.15 K (Hartree): -435.273685
Enthalpy at 298.15 K (Hartree): -435.272741
Free energy at 298.15 K (Hartree): -435.317434
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1713.255819741
Atomization energy at 298.15 K (kcal/mol): -1723.578342791
Atomization enthalpy at 298.15 K (kcal/mol): -1733.654254804
Atomization free energy at 298.15 K (kcal/mol): -1591.5404090471