Molecule SMILES: Cc1cnco1
Rotational constants A, B, C (GHz): 9.35773, 3.58145, 2.6326
Dipole moment mu (Debye): 2.0636
Isotropic polarizability alpha (Bohr^3): 47.63
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 481.0455
Zero-point vibrational energy (Hartree): 0.086244
Internal energy at 0 K (Hartree): -285.328258
Internal energy at 298.15 K (Hartree): -285.323118
Enthalpy at 298.15 K (Hartree): -285.322174
Free energy at 298.15 K (Hartree): -285.356714
Heat capacity at 298.15 K (cal/mol K): 18.024
Atomization energy at 0 K (kcal/mol): -1124.097659785
Atomization energy at 298.15 K (kcal/mol): -1130.648853745
Atomization enthalpy at 298.15 K (kcal/mol): -1136.57567625
Atomization free energy at 298.15 K (kcal/mol): -1053.199810438