Molecule SMILES: CC1OC2CC3CN3C12
Rotational constants A, B, C (GHz): 2.86581, 1.74075, 1.38501
Dipole moment mu (Debye): 0.6045
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1001.4656
Zero-point vibrational energy (Hartree): 0.173035
Internal energy at 0 K (Hartree): -403.111915
Internal energy at 298.15 K (Hartree): -403.104449
Enthalpy at 298.15 K (Hartree): -403.103505
Free energy at 298.15 K (Hartree): -403.143474
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1903.2774676121
Atomization energy at 298.15 K (kcal/mol): -1916.367932861
Atomization enthalpy at 298.15 K (kcal/mol): -1927.629836884
Atomization free energy at 298.15 K (kcal/mol): -1766.8325381611