Molecule SMILES: CC12CCOC(=N)C1O2
Rotational constants A, B, C (GHz): 2.78594, 1.54993, 1.14904
Dipole moment mu (Debye): 3.9313
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1090.3306
Zero-point vibrational energy (Hartree): 0.148266
Internal energy at 0 K (Hartree): -439.088043
Internal energy at 298.15 K (Hartree): -439.07999
Enthalpy at 298.15 K (Hartree): -439.079046
Free energy at 298.15 K (Hartree): -439.120582
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1751.9643399151
Atomization energy at 298.15 K (kcal/mol): -1762.908724384
Atomization enthalpy at 298.15 K (kcal/mol): -1772.9846363971
Atomization free energy at 298.15 K (kcal/mol): -1629.249307384