Molecule SMILES: CCc1c(n(nn1)C)O
Rotational constants A, B, C (GHz): 3.15924, 1.21297, 0.93999
Dipole moment mu (Debye): 4.1653
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1276.573
Zero-point vibrational energy (Hartree): 0.147092
Internal energy at 0 K (Hartree): -435.27243
Internal energy at 298.15 K (Hartree): -435.262899
Enthalpy at 298.15 K (Hartree): -435.261955
Free energy at 298.15 K (Hartree): -435.307709
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1706.793732059
Atomization energy at 298.15 K (kcal/mol): -1716.810030717
Atomization enthalpy at 298.15 K (kcal/mol): -1726.88594273
Atomization free energy at 298.15 K (kcal/mol): -1585.437884022