Molecule SMILES: CCc1cnco1
Rotational constants A, B, C (GHz): 7.07354, 1.93836, 1.66451
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 58.91
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 754.0224
Zero-point vibrational energy (Hartree): 0.11492
Internal energy at 0 K (Hartree): -324.616343
Internal energy at 298.15 K (Hartree): -324.609931
Enthalpy at 298.15 K (Hartree): -324.608986
Free energy at 298.15 K (Hartree): -324.64706
Heat capacity at 298.15 K (cal/mol K): 22.821
Atomization energy at 0 K (kcal/mol): -1400.682919188
Atomization energy at 298.15 K (kcal/mol): -1409.1022074411
Atomization enthalpy at 298.15 K (kcal/mol): -1416.806762943
Atomization free energy at 298.15 K (kcal/mol): -1308.7057875131