Molecule SMILES: Cc1coc(c1N)CO
Rotational constants A, B, C (GHz): 2.92382, 1.27224, 0.92699
Dipole moment mu (Debye): 2.0253
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1256.0047
Zero-point vibrational energy (Hartree): 0.147773
Internal energy at 0 K (Hartree): -439.109345
Internal energy at 298.15 K (Hartree): -439.100084
Enthalpy at 298.15 K (Hartree): -439.09914
Free energy at 298.15 K (Hartree): -439.143339
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1765.3315366331
Atomization energy at 298.15 K (kcal/mol): -1775.51789023
Atomization enthalpy at 298.15 K (kcal/mol): -1785.593802243
Atomization free energy at 298.15 K (kcal/mol): -1643.5295296971