Molecule SMILES: CC12CC3C(C1O)N23
Rotational constants A, B, C (GHz): 2.73561, 2.5886, 1.89648
Dipole moment mu (Debye): 1.6569
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 783.7258
Zero-point vibrational energy (Hartree): 0.142596
Internal energy at 0 K (Hartree): -363.809773
Internal energy at 298.15 K (Hartree): -363.802662
Enthalpy at 298.15 K (Hartree): -363.801718
Free energy at 298.15 K (Hartree): -363.840583
Heat capacity at 298.15 K (cal/mol K): 27.966
Atomization energy at 0 K (kcal/mol): -1617.8713141961
Atomization energy at 298.15 K (kcal/mol): -1628.5182593991
Atomization enthalpy at 298.15 K (kcal/mol): -1638.001802916
Atomization free energy at 298.15 K (kcal/mol): -1503.4544606811