Molecule SMILES: COC1C2CC1(CO)N2
Rotational constants A, B, C (GHz): 3.26943, 1.0907, 0.9606
Dipole moment mu (Debye): 3.2157
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1296.8808
Zero-point vibrational energy (Hartree): 0.170628
Internal energy at 0 K (Hartree): -440.197648
Internal energy at 298.15 K (Hartree): -440.188599
Enthalpy at 298.15 K (Hartree): -440.187655
Free energy at 298.15 K (Hartree): -440.23189
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1820.3998439461
Atomization energy at 298.15 K (kcal/mol): -1832.4963349391
Atomization enthalpy at 298.15 K (kcal/mol): -1843.758238962
Atomization free energy at 298.15 K (kcal/mol): -1685.3824974701