Molecule SMILES: N#CC12CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 4.79554, 1.07907, 1.00992
Dipole moment mu (Debye): 3.6885
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1138.5479
Zero-point vibrational energy (Hartree): 0.099729
Internal energy at 0 K (Hartree): -436.623437
Internal energy at 298.15 K (Hartree): -436.616053
Enthalpy at 298.15 K (Hartree): -436.615109
Free energy at 298.15 K (Hartree): -436.65549
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1461.1051332891
Atomization energy at 298.15 K (kcal/mol): -1468.9151103031
Atomization enthalpy at 298.15 K (kcal/mol): -1476.619038296
Atomization free energy at 298.15 K (kcal/mol): -1364.827054928