Molecule SMILES: CC12CCC(O)C1N2
Rotational constants A, B, C (GHz): 3.94875, 1.6844, 1.39463
Dipole moment mu (Debye): 2.9169
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 945.5016
Zero-point vibrational energy (Hartree): 0.166755
Internal energy at 0 K (Hartree): -365.054935
Internal energy at 298.15 K (Hartree): -365.047167
Enthalpy at 298.15 K (Hartree): -365.046223
Free energy at 298.15 K (Hartree): -365.086507
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1771.3700557401
Atomization energy at 298.15 K (kcal/mol): -1783.3818330181
Atomization enthalpy at 298.15 K (kcal/mol): -1794.051368545
Atomization free energy at 298.15 K (kcal/mol): -1644.060402311