Molecule SMILES: CCc1coc(c1N)C
Rotational constants A, B, C (GHz): 2.92198, 1.20141, 0.91997
Dipole moment mu (Debye): 1.5416
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1330.8625
Zero-point vibrational energy (Hartree): 0.170442
Internal energy at 0 K (Hartree): -403.186414
Internal energy at 298.15 K (Hartree): -403.176528
Enthalpy at 298.15 K (Hartree): -403.175584
Free energy at 298.15 K (Hartree): -403.221239
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -1950.0262606031
Atomization energy at 298.15 K (kcal/mol): -1961.5981540721
Atomization enthalpy at 298.15 K (kcal/mol): -1972.860058095
Atomization free energy at 298.15 K (kcal/mol): -1815.6307755461