Molecule SMILES: CC1OCC11C2CCN12
Rotational constants A, B, C (GHz): 2.89941, 1.48301, 1.20218
Dipole moment mu (Debye): 2.3329
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1098.4124
Zero-point vibrational energy (Hartree): 0.171201
Internal energy at 0 K (Hartree): -403.080267
Internal energy at 298.15 K (Hartree): -403.072064
Enthalpy at 298.15 K (Hartree): -403.07112
Free energy at 298.15 K (Hartree): -403.11303
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1883.4180627801
Atomization energy at 298.15 K (kcal/mol): -1896.0460538961
Atomization enthalpy at 298.15 K (kcal/mol): -1907.307957919
Atomization free energy at 298.15 K (kcal/mol): -1747.728654165