Molecule SMILES: CC12CCOC1C(=N)O2
Rotational constants A, B, C (GHz): 2.27503, 1.87759, 1.32941
Dipole moment mu (Debye): 3.4004
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1014.6109
Zero-point vibrational energy (Hartree): 0.148511
Internal energy at 0 K (Hartree): -439.096828
Internal energy at 298.15 K (Hartree): -439.089026
Enthalpy at 298.15 K (Hartree): -439.088082
Free energy at 298.15 K (Hartree): -439.128972
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1757.4770064801
Atomization energy at 298.15 K (kcal/mol): -1768.578895708
Atomization enthalpy at 298.15 K (kcal/mol): -1778.654807721
Atomization free energy at 298.15 K (kcal/mol): -1634.514107894