Molecule SMILES: CN1CC2=CC3OC3C12
Rotational constants A, B, C (GHz): 3.55998, 1.47224, 1.18784
Dipole moment mu (Debye): 2.1659
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1061.0282
Zero-point vibrational energy (Hartree): 0.148268
Internal energy at 0 K (Hartree): -401.876824
Internal energy at 298.15 K (Hartree): -401.869485
Enthalpy at 298.15 K (Hartree): -401.86854
Free energy at 298.15 K (Hartree): -401.90841
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1756.098369207
Atomization energy at 298.15 K (kcal/mol): -1767.4914226111
Atomization enthalpy at 298.15 K (kcal/mol): -1777.566707115
Atomization free energy at 298.15 K (kcal/mol): -1633.041344271