Molecule SMILES: c1coc(=O)nc1CO
Rotational constants A, B, C (GHz): 2.97351, 1.36421, 0.94061
Dipole moment mu (Debye): 5.4672
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1150.4434
Zero-point vibrational energy (Hartree): 0.100914
Internal energy at 0 K (Hartree): -473.873616
Internal energy at 298.15 K (Hartree): -473.865977
Enthalpy at 298.15 K (Hartree): -473.865033
Free energy at 298.15 K (Hartree): -473.906366
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1481.4188546371
Atomization energy at 298.15 K (kcal/mol): -1489.068189347
Atomization enthalpy at 298.15 K (kcal/mol): -1496.77211734
Atomization free energy at 298.15 K (kcal/mol): -1385.322126377