Molecule SMILES: CC(C)(C)C1CN=CO1
Rotational constants A, B, C (GHz): 2.87339, 1.26925, 1.12788
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1204.5506
Zero-point vibrational energy (Hartree): 0.193698
Internal energy at 0 K (Hartree): -404.376565
Internal energy at 298.15 K (Hartree): -404.36703
Enthalpy at 298.15 K (Hartree): -404.366086
Free energy at 298.15 K (Hartree): -404.410643
Heat capacity at 298.15 K (cal/mol K): 36.159
Atomization energy at 0 K (kcal/mol): -2069.0051045481
Atomization energy at 298.15 K (kcal/mol): -2082.5743591641
Atomization enthalpy at 298.15 K (kcal/mol): -2095.022255197
Atomization free energy at 298.15 K (kcal/mol): -1920.7699084961