Molecule SMILES: CN1CC2OCCC12C
Rotational constants A, B, C (GHz): 2.51636, 1.54351, 1.35295
Dipole moment mu (Debye): 1.7041
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1096.324
Zero-point vibrational energy (Hartree): 0.194794
Internal energy at 0 K (Hartree): -404.335733
Internal energy at 298.15 K (Hartree): -404.327022
Enthalpy at 298.15 K (Hartree): -404.326077
Free energy at 298.15 K (Hartree): -404.368486
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -2043.38265706
Atomization energy at 298.15 K (kcal/mol): -2057.468979092
Atomization enthalpy at 298.15 K (kcal/mol): -2069.916247616
Atomization free energy at 298.15 K (kcal/mol): -1894.316011583