Molecule SMILES: CC1CN1C1CC1
Rotational constants A, B, C (GHz): 5.21055, 1.8639, 1.56141
Dipole moment mu (Debye): 1.2155
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 848.9338
Zero-point vibrational energy (Hartree): 0.159699
Internal energy at 0 K (Hartree): -289.795007
Internal energy at 298.15 K (Hartree): -289.7876
Enthalpy at 298.15 K (Hartree): -289.786655
Free energy at 298.15 K (Hartree): -289.826492
Heat capacity at 298.15 K (cal/mol K): 27.767
Atomization energy at 0 K (kcal/mol): -1648.786800099
Atomization energy at 298.15 K (kcal/mol): -1660.136555382
Atomization enthalpy at 298.15 K (kcal/mol): -1670.213094904
Atomization free energy at 298.15 K (kcal/mol): -1530.805695464