Molecule SMILES: CCc1cn[nH]c1CO
Rotational constants A, B, C (GHz): 2.20432, 1.34322, 0.89481
Dipole moment mu (Debye): 3.7165
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1319.4213
Zero-point vibrational energy (Hartree): 0.160269
Internal energy at 0 K (Hartree): -419.228809
Internal energy at 298.15 K (Hartree): -419.219439
Enthalpy at 298.15 K (Hartree): -419.218495
Free energy at 298.15 K (Hartree): -419.264229
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1828.0253333141
Atomization energy at 298.15 K (kcal/mol): -1839.0318411741
Atomization enthalpy at 298.15 K (kcal/mol): -1849.7007491921
Atomization free energy at 298.15 K (kcal/mol): -1700.3805900791