Molecule SMILES: CCCN1CC1CO
Rotational constants A, B, C (GHz): 3.51778, 1.11626, 0.96561
Dipole moment mu (Debye): 2.1314
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1301.1302
Zero-point vibrational energy (Hartree): 0.18752
Internal energy at 0 K (Hartree): -366.225707
Internal energy at 298.15 K (Hartree): -366.216118
Enthalpy at 298.15 K (Hartree): -366.215174
Free energy at 298.15 K (Hartree): -366.260396
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1878.188402774
Atomization energy at 298.15 K (kcal/mol): -1890.834591651
Atomization enthalpy at 298.15 K (kcal/mol): -1902.690119188
Atomization free energy at 298.15 K (kcal/mol): -1739.463733126