Molecule SMILES: CC12CCC(C)(O)C1N2
Rotational constants A, B, C (GHz): 2.78466, 1.31109, 1.24467
Dipole moment mu (Debye): 2.9083
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1162.5323
Zero-point vibrational energy (Hartree): 0.193895
Internal energy at 0 K (Hartree): -404.349372
Internal energy at 298.15 K (Hartree): -404.34015
Enthalpy at 298.15 K (Hartree): -404.339206
Free energy at 298.15 K (Hartree): -404.382437
Heat capacity at 298.15 K (cal/mol K): 36.62
Atomization energy at 0 K (kcal/mol): -2051.9412523111
Atomization energy at 298.15 K (kcal/mol): -2065.7069172441
Atomization enthalpy at 298.15 K (kcal/mol): -2078.154813277
Atomization free energy at 298.15 K (kcal/mol): -1903.0703896421