Molecule SMILES: Cc1coc(n1)CO
Rotational constants A, B, C (GHz): 4.59276, 1.45133, 1.11813
Dipole moment mu (Debye): 2.7234
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1028.7965
Zero-point vibrational energy (Hartree): 0.118691
Internal energy at 0 K (Hartree): -399.835056
Internal energy at 298.15 K (Hartree): -399.827124
Enthalpy at 298.15 K (Hartree): -399.82618
Free energy at 298.15 K (Hartree): -399.868005
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1497.4033913941
Atomization energy at 298.15 K (kcal/mol): -1505.7574187111
Atomization enthalpy at 298.15 K (kcal/mol): -1514.0549702181
Atomization free energy at 298.15 K (kcal/mol): -1397.44371773