Molecule SMILES: CC12CC(O1)C2OC=N
Rotational constants A, B, C (GHz): 3.20791, 1.2202, 1.09281
Dipole moment mu (Debye): 3.6614
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1170.589
Zero-point vibrational energy (Hartree): 0.146113
Internal energy at 0 K (Hartree): -439.013313
Internal energy at 298.15 K (Hartree): -439.004766
Enthalpy at 298.15 K (Hartree): -439.003822
Free energy at 298.15 K (Hartree): -439.046948
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1705.0705923451
Atomization energy at 298.15 K (kcal/mol): -1715.7049873681
Atomization enthalpy at 298.15 K (kcal/mol): -1725.7808993811
Atomization free energy at 298.15 K (kcal/mol): -1583.043309678