Molecule SMILES: Cc1cnon1
Rotational constants A, B, C (GHz): 9.49364, 3.55271, 2.6275
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 43.87
HOMO energy (Hartree): -0.3017
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 471.0874
Zero-point vibrational energy (Hartree): 0.073559
Internal energy at 0 K (Hartree): -301.316399
Internal energy at 298.15 K (Hartree): -301.311329
Enthalpy at 298.15 K (Hartree): -301.310385
Free energy at 298.15 K (Hartree): -301.344913
Heat capacity at 298.15 K (cal/mol K): 17.396
Atomization energy at 0 K (kcal/mol): -968.05185921
Atomization energy at 298.15 K (kcal/mol): -973.757798547
Atomization enthalpy at 298.15 K (kcal/mol): -979.091625047
Atomization free energy at 298.15 K (kcal/mol): -903.567779352