Molecule SMILES: CCCN1CC1C1CO1
Rotational constants A, B, C (GHz): 3.26063, 0.87153, 0.76484
Dipole moment mu (Debye): 1.4631
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1587.7704
Zero-point vibrational energy (Hartree): 0.193097
Internal energy at 0 K (Hartree): -404.293679
Internal energy at 298.15 K (Hartree): -404.283934
Enthalpy at 298.15 K (Hartree): -404.28299
Free energy at 298.15 K (Hartree): -404.329122
Heat capacity at 298.15 K (cal/mol K): 35.451
Atomization energy at 0 K (kcal/mol): -2016.993393574
Atomization energy at 298.15 K (kcal/mol): -2030.4308713001
Atomization enthalpy at 298.15 K (kcal/mol): -2042.878767333
Atomization free energy at 298.15 K (kcal/mol): -1869.614747307