Molecule SMILES: C1CN1C12CCC1OC2
Rotational constants A, B, C (GHz): 3.09995, 1.38842, 1.19608
Dipole moment mu (Debye): 2.5814
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1109.1648
Zero-point vibrational energy (Hartree): 0.17152
Internal energy at 0 K (Hartree): -403.074282
Internal energy at 298.15 K (Hartree): -403.066314
Enthalpy at 298.15 K (Hartree): -403.06537
Free energy at 298.15 K (Hartree): -403.107123
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1879.662421415
Atomization energy at 298.15 K (kcal/mol): -1892.437877146
Atomization enthalpy at 298.15 K (kcal/mol): -1903.699781169
Atomization free energy at 298.15 K (kcal/mol): -1744.021958502