Molecule SMILES: CC1COCC2C1N2C
Rotational constants A, B, C (GHz): 2.22601, 1.61252, 1.24608
Dipole moment mu (Debye): 1.1494
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1137.9213
Zero-point vibrational energy (Hartree): 0.195561
Internal energy at 0 K (Hartree): -404.322672
Internal energy at 298.15 K (Hartree): -404.313969
Enthalpy at 298.15 K (Hartree): -404.313025
Free energy at 298.15 K (Hartree): -404.355508
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -2035.1867620111
Atomization energy at 298.15 K (kcal/mol): -2049.278104115
Atomization enthalpy at 298.15 K (kcal/mol): -2061.726000148
Atomization free energy at 298.15 K (kcal/mol): -1886.172199781