Molecule SMILES: CC1NC1C1CCO1
Rotational constants A, B, C (GHz): 3.89102, 1.57542, 1.35685
Dipole moment mu (Debye): 2.2627
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 984.6983
Zero-point vibrational energy (Hartree): 0.166187
Internal energy at 0 K (Hartree): -365.016028
Internal energy at 298.15 K (Hartree): -365.007978
Enthalpy at 298.15 K (Hartree): -365.007034
Free energy at 298.15 K (Hartree): -365.048952
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1746.955563077
Atomization energy at 298.15 K (kcal/mol): -1758.790382817
Atomization enthalpy at 298.15 K (kcal/mol): -1769.459918344
Atomization free energy at 298.15 K (kcal/mol): -1620.494301816