Molecule SMILES: CC(C)(CC#N)OC=N
Rotational constants A, B, C (GHz): 2.19524, 1.16527, 0.93017
Dipole moment mu (Debye): 6.1398
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1331.2917
Zero-point vibrational energy (Hartree): 0.156388
Internal energy at 0 K (Hartree): -419.226219
Internal energy at 298.15 K (Hartree): -419.215937
Enthalpy at 298.15 K (Hartree): -419.214993
Free energy at 298.15 K (Hartree): -419.261851
Heat capacity at 298.15 K (cal/mol K): 36.61
Atomization energy at 0 K (kcal/mol): -1826.4000850041
Atomization energy at 298.15 K (kcal/mol): -1836.8343046561
Atomization enthalpy at 298.15 K (kcal/mol): -1847.503212674
Atomization free energy at 298.15 K (kcal/mol): -1698.888373677