Molecule SMILES: CC12CC(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.54056, 1.57885, 1.2249
Dipole moment mu (Debye): 1.744
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1065.8609
Zero-point vibrational energy (Hartree): 0.147395
Internal energy at 0 K (Hartree): -439.072183
Internal energy at 298.15 K (Hartree): -439.063867
Enthalpy at 298.15 K (Hartree): -439.062923
Free energy at 298.15 K (Hartree): -439.104914
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1742.0120471751
Atomization energy at 298.15 K (kcal/mol): -1752.791396777
Atomization enthalpy at 298.15 K (kcal/mol): -1762.8673087901
Atomization free energy at 298.15 K (kcal/mol): -1619.417496372