Molecule SMILES: CC12CC(CO1)OC2=N
Rotational constants A, B, C (GHz): 2.3797, 2.03563, 1.50935
Dipole moment mu (Debye): 3.1919
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 941.4553
Zero-point vibrational energy (Hartree): 0.149305
Internal energy at 0 K (Hartree): -439.108325
Internal energy at 298.15 K (Hartree): -439.100938
Enthalpy at 298.15 K (Hartree): -439.099993
Free energy at 298.15 K (Hartree): -439.139762
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1764.6914774531
Atomization energy at 298.15 K (kcal/mol): -1776.053782916
Atomization enthalpy at 298.15 K (kcal/mol): -1786.12906742
Atomization free energy at 298.15 K (kcal/mol): -1641.2849300041