Molecule SMILES: CC1(N)C2COC12C#N
Rotational constants A, B, C (GHz): 2.24528, 1.71262, 1.22558
Dipole moment mu (Debye): 5.3878
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1055.758
Zero-point vibrational energy (Hartree): 0.135396
Internal energy at 0 K (Hartree): -417.968098
Internal energy at 298.15 K (Hartree): -417.959482
Enthalpy at 298.15 K (Hartree): -417.958538
Free energy at 298.15 K (Hartree): -418.000893
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1664.769454329
Atomization energy at 298.15 K (kcal/mol): -1674.471998487
Atomization enthalpy at 298.15 K (kcal/mol): -1683.954914495
Atomization free energy at 298.15 K (kcal/mol): -1548.848461741