Molecule SMILES: CCOc1cnco1
Rotational constants A, B, C (GHz): 7.43693, 1.17005, 1.04617
Dipole moment mu (Debye): 2.923
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1105.2479
Zero-point vibrational energy (Hartree): 0.119096
Internal energy at 0 K (Hartree): -399.821575
Internal energy at 298.15 K (Hartree): -399.814019
Enthalpy at 298.15 K (Hartree): -399.813075
Free energy at 298.15 K (Hartree): -399.854881
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1488.9439425651
Atomization energy at 298.15 K (kcal/mol): -1497.533913266
Atomization enthalpy at 298.15 K (kcal/mol): -1505.831464773
Atomization free energy at 298.15 K (kcal/mol): -1389.208289614