Molecule SMILES: CCc1c(c(n[nH]1)O)C
Rotational constants A, B, C (GHz): 2.88149, 1.21703, 0.92675
Dipole moment mu (Debye): 2.2545
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1294.4776
Zero-point vibrational energy (Hartree): 0.159278
Internal energy at 0 K (Hartree): -419.247414
Internal energy at 298.15 K (Hartree): -419.237668
Enthalpy at 298.15 K (Hartree): -419.236724
Free energy at 298.15 K (Hartree): -419.282854
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1839.7001382591
Atomization energy at 298.15 K (kcal/mol): -1850.4707027351
Atomization enthalpy at 298.15 K (kcal/mol): -1861.139610753
Atomization free energy at 298.15 K (kcal/mol): -1712.0679452041