Molecule SMILES: C1C2CC11N=COC1O2
Rotational constants A, B, C (GHz): 3.42777, 1.92692, 1.57043
Dipole moment mu (Debye): 1.166
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 847.6292
Zero-point vibrational energy (Hartree): 0.127444
Internal energy at 0 K (Hartree): -437.85204
Internal energy at 298.15 K (Hartree): -437.846121
Enthalpy at 298.15 K (Hartree): -437.845177
Free energy at 298.15 K (Hartree): -437.882043
Heat capacity at 298.15 K (cal/mol K): 25.012
Atomization energy at 0 K (kcal/mol): -1604.212953302
Atomization energy at 298.15 K (kcal/mol): -1614.719336489
Atomization enthalpy at 298.15 K (kcal/mol): -1623.609256492
Atomization free energy at 298.15 K (kcal/mol): -1493.277519719