Molecule SMILES: CCN1C2CC1C2O
Rotational constants A, B, C (GHz): 3.1462, 1.81044, 1.38721
Dipole moment mu (Debye): 2.0521
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 967.4953
Zero-point vibrational energy (Hartree): 0.164868
Internal energy at 0 K (Hartree): -364.975003
Internal energy at 298.15 K (Hartree): -364.966997
Enthalpy at 298.15 K (Hartree): -364.966053
Free energy at 298.15 K (Hartree): -365.00746
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1721.212006352
Atomization energy at 298.15 K (kcal/mol): -1733.074436488
Atomization enthalpy at 298.15 K (kcal/mol): -1743.743972015
Atomization free energy at 298.15 K (kcal/mol): -1594.457698388