Molecule SMILES: COC12CC1N1CCC21
Rotational constants A, B, C (GHz): 3.45015, 1.32644, 1.17943
Dipole moment mu (Debye): 2.2699
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1126.2558
Zero-point vibrational energy (Hartree): 0.171105
Internal energy at 0 K (Hartree): -403.059612
Internal energy at 298.15 K (Hartree): -403.05151
Enthalpy at 298.15 K (Hartree): -403.050566
Free energy at 298.15 K (Hartree): -403.092274
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1870.4568643851
Atomization energy at 298.15 K (kcal/mol): -1883.1482339101
Atomization enthalpy at 298.15 K (kcal/mol): -1894.410137933
Atomization free energy at 298.15 K (kcal/mol): -1734.7040773611