Molecule SMILES: C1CC2(C1)CN2CCO
Rotational constants A, B, C (GHz): 3.98753, 0.83811, 0.81559
Dipole moment mu (Debye): 2.9071
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1522.9978
Zero-point vibrational energy (Hartree): 0.194223
Internal energy at 0 K (Hartree): -404.303376
Internal energy at 298.15 K (Hartree): -404.294127
Enthalpy at 298.15 K (Hartree): -404.293183
Free energy at 298.15 K (Hartree): -404.338049
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -2023.078348347
Atomization energy at 298.15 K (kcal/mol): -2036.827070537
Atomization enthalpy at 298.15 K (kcal/mol): -2049.27496657
Atomization free energy at 298.15 K (kcal/mol): -1875.21652015