Molecule SMILES: CCc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.34397, 1.8773, 1.30358
Dipole moment mu (Debye): 0.8655
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 923.3586
Zero-point vibrational energy (Hartree): 0.120338
Internal energy at 0 K (Hartree): -395.993874
Internal energy at 298.15 K (Hartree): -395.986201
Enthalpy at 298.15 K (Hartree): -395.985257
Free energy at 298.15 K (Hartree): -396.026347
Heat capacity at 298.15 K (cal/mol K): 27.69
Atomization energy at 0 K (kcal/mol): -1436.188005917
Atomization energy at 298.15 K (kcal/mol): -1444.703930556
Atomization enthalpy at 298.15 K (kcal/mol): -1453.001482063
Atomization free energy at 298.15 K (kcal/mol): -1335.569447803