Molecule SMILES: CCc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.28618, 1.80463, 1.26059
Dipole moment mu (Debye): 3.3468
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 949.3494
Zero-point vibrational energy (Hartree): 0.119993
Internal energy at 0 K (Hartree): -395.987406
Internal energy at 298.15 K (Hartree): -395.979742
Enthalpy at 298.15 K (Hartree): -395.978798
Free energy at 298.15 K (Hartree): -396.020129
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1432.1292777051
Atomization energy at 298.15 K (kcal/mol): -1440.650849925
Atomization enthalpy at 298.15 K (kcal/mol): -1448.948401432
Atomization free energy at 298.15 K (kcal/mol): -1331.667596841