Molecule SMILES: CN1CC2OCC=CC12
Rotational constants A, B, C (GHz): 3.27938, 1.42364, 1.0907
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1149.3737
Zero-point vibrational energy (Hartree): 0.172052
Internal energy at 0 K (Hartree): -403.121494
Internal energy at 298.15 K (Hartree): -403.11348
Enthalpy at 298.15 K (Hartree): -403.112535
Free energy at 298.15 K (Hartree): -403.153955
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1909.288376323
Atomization energy at 298.15 K (kcal/mol): -1922.03496664
Atomization enthalpy at 298.15 K (kcal/mol): -1933.296243154
Atomization free energy at 298.15 K (kcal/mol): -1773.40945999