Molecule SMILES: CCC12CC(C1O)N2C
Rotational constants A, B, C (GHz): 2.13784, 1.5715, 1.10573
Dipole moment mu (Debye): 0.7098
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1205.344
Zero-point vibrational energy (Hartree): 0.192826
Internal energy at 0 K (Hartree): -404.273452
Internal energy at 298.15 K (Hartree): -404.263919
Enthalpy at 298.15 K (Hartree): -404.262975
Free energy at 298.15 K (Hartree): -404.307346
Heat capacity at 298.15 K (cal/mol K): 36.643
Atomization energy at 0 K (kcal/mol): -2004.3007690311
Atomization energy at 298.15 K (kcal/mol): -2017.8712786651
Atomization enthalpy at 298.15 K (kcal/mol): -2030.319174698
Atomization free energy at 298.15 K (kcal/mol): -1855.9501113231