Molecule SMILES: CCCC12CC(O)C1N2
Rotational constants A, B, C (GHz): 4.8149, 0.77879, 0.74676
Dipole moment mu (Debye): 2.6038
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1619.1456
Zero-point vibrational energy (Hartree): 0.193809
Internal energy at 0 K (Hartree): -404.313263
Internal energy at 298.15 K (Hartree): -404.303617
Enthalpy at 298.15 K (Hartree): -404.302673
Free energy at 298.15 K (Hartree): -404.348197
Heat capacity at 298.15 K (cal/mol K): 36.024
Atomization energy at 0 K (kcal/mol): -2029.2825298301
Atomization energy at 298.15 K (kcal/mol): -2042.7821309471
Atomization enthalpy at 298.15 K (kcal/mol): -2055.23002698
Atomization free energy at 298.15 K (kcal/mol): -1881.5844814821