Molecule SMILES: CCC1CC(C)OC=N1
Rotational constants A, B, C (GHz): 3.54057, 1.01064, 0.82924
Dipole moment mu (Debye): 2.1581
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1459.1892
Zero-point vibrational energy (Hartree): 0.19478
Internal energy at 0 K (Hartree): -404.381537
Internal energy at 298.15 K (Hartree): -404.372207
Enthalpy at 298.15 K (Hartree): -404.371263
Free energy at 298.15 K (Hartree): -404.415669
Heat capacity at 298.15 K (cal/mol K): 35.121
Atomization energy at 0 K (kcal/mol): -2072.125079296
Atomization energy at 298.15 K (kcal/mol): -2085.8229732571
Atomization enthalpy at 298.15 K (kcal/mol): -2098.27086929
Atomization free energy at 298.15 K (kcal/mol): -1923.9237687301