Molecule SMILES: CCC1(CN1)C1OC1C
Rotational constants A, B, C (GHz): 2.85217, 1.08555, 1.01944
Dipole moment mu (Debye): 3.014
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1333.6035
Zero-point vibrational energy (Hartree): 0.193024
Internal energy at 0 K (Hartree): -404.305688
Internal energy at 298.15 K (Hartree): -404.295909
Enthalpy at 298.15 K (Hartree): -404.294965
Free energy at 298.15 K (Hartree): -404.340491
Heat capacity at 298.15 K (cal/mol K): 36.578
Atomization energy at 0 K (kcal/mol): -2024.529149155
Atomization energy at 298.15 K (kcal/mol): -2037.9452915751
Atomization enthalpy at 298.15 K (kcal/mol): -2050.393187608
Atomization free energy at 298.15 K (kcal/mol): -1876.748897128