Molecule SMILES: CCN1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 4.51114, 1.10284, 1.06695
Dipole moment mu (Debye): 2.6526
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1224.6505
Zero-point vibrational energy (Hartree): 0.171726
Internal energy at 0 K (Hartree): -403.074635
Internal energy at 298.15 K (Hartree): -403.066999
Enthalpy at 298.15 K (Hartree): -403.066055
Free energy at 298.15 K (Hartree): -403.106768
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1879.883932092
Atomization energy at 298.15 K (kcal/mol): -1892.8677208111
Atomization enthalpy at 298.15 K (kcal/mol): -1904.129624834
Atomization free energy at 298.15 K (kcal/mol): -1743.799192807