Molecule SMILES: CC12CC(O)C1OC=N2
Rotational constants A, B, C (GHz): 2.52207, 1.7703, 1.3103
Dipole moment mu (Debye): 1.0772
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1006.8616
Zero-point vibrational energy (Hartree): 0.148194
Internal energy at 0 K (Hartree): -439.090012
Internal energy at 298.15 K (Hartree): -439.082087
Enthalpy at 298.15 K (Hartree): -439.081143
Free energy at 298.15 K (Hartree): -439.122319
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1753.1999051361
Atomization energy at 298.15 K (kcal/mol): -1764.224610757
Atomization enthalpy at 298.15 K (kcal/mol): -1774.3005227701
Atomization free energy at 298.15 K (kcal/mol): -1630.339290517