Molecule SMILES: COC=Nc1ncco1
Rotational constants A, B, C (GHz): 7.06074, 0.77393, 0.70061
Dipole moment mu (Debye): 2.4966
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1545.5982
Zero-point vibrational energy (Hartree): 0.112622
Internal energy at 0 K (Hartree): -453.971435
Internal energy at 298.15 K (Hartree): -453.962966
Enthalpy at 298.15 K (Hartree): -453.962022
Free energy at 298.15 K (Hartree): -454.007048
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1530.530219013
Atomization energy at 298.15 K (kcal/mol): -1538.547273997
Atomization enthalpy at 298.15 K (kcal/mol): -1546.844197995
Atomization free energy at 298.15 K (kcal/mol): -1429.492484887