Molecule SMILES: CCC1(CN1)C(C)OC
Rotational constants A, B, C (GHz): 2.40177, 1.04175, 0.98663
Dipole moment mu (Debye): 0.7173
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1431.9176
Zero-point vibrational energy (Hartree): 0.215487
Internal energy at 0 K (Hartree): -405.517747
Internal energy at 298.15 K (Hartree): -405.50682
Enthalpy at 298.15 K (Hartree): -405.505876
Free energy at 298.15 K (Hartree): -405.553989
Heat capacity at 298.15 K (cal/mol K): 39.864
Atomization energy at 0 K (kcal/mol): -2157.255460272
Atomization energy at 298.15 K (kcal/mol): -2171.7283278481
Atomization enthalpy at 298.15 K (kcal/mol): -2185.362215891
Atomization free energy at 298.15 K (kcal/mol): -1997.007231924