Molecule SMILES: CCc1cnc(nn1)O
Rotational constants A, B, C (GHz): 4.72301, 1.02661, 0.9075
Dipole moment mu (Debye): 3.6527
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1280.2009
Zero-point vibrational energy (Hartree): 0.125199
Internal energy at 0 K (Hartree): -434.09576
Internal energy at 298.15 K (Hartree): -434.087749
Enthalpy at 298.15 K (Hartree): -434.086805
Free energy at 298.15 K (Hartree): -434.129217
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1596.274336943
Atomization energy at 298.15 K (kcal/mol): -1605.467343793
Atomization enthalpy at 298.15 K (kcal/mol): -1614.3572637961
Atomization free energy at 298.15 K (kcal/mol): -1487.14612928