Molecule SMILES: CCC1C(C)OC1=NC
Rotational constants A, B, C (GHz): 1.79989, 1.46781, 0.89034
Dipole moment mu (Debye): 2.2041
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1404.2965
Zero-point vibrational energy (Hartree): 0.192703
Internal energy at 0 K (Hartree): -404.359854
Internal energy at 298.15 K (Hartree): -404.349467
Enthalpy at 298.15 K (Hartree): -404.348523
Free energy at 298.15 K (Hartree): -404.395581
Heat capacity at 298.15 K (cal/mol K): 37.101
Atomization energy at 0 K (kcal/mol): -2058.5188016491
Atomization energy at 298.15 K (kcal/mol): -2071.5534185971
Atomization enthalpy at 298.15 K (kcal/mol): -2084.00131463
Atomization free energy at 298.15 K (kcal/mol): -1911.3183679381