Molecule SMILES: CC1CC2N1C21COC1
Rotational constants A, B, C (GHz): 4.05133, 1.07348, 1.06793
Dipole moment mu (Debye): 2.2346
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1233.9283
Zero-point vibrational energy (Hartree): 0.170964
Internal energy at 0 K (Hartree): -403.079685
Internal energy at 298.15 K (Hartree): -403.071423
Enthalpy at 298.15 K (Hartree): -403.070478
Free energy at 298.15 K (Hartree): -403.112558
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1883.052852542
Atomization energy at 298.15 K (kcal/mol): -1895.643820627
Atomization enthalpy at 298.15 K (kcal/mol): -1906.905097141
Atomization free energy at 298.15 K (kcal/mol): -1747.432469917