Molecule SMILES: CC(C)CC1CN=CO1
Rotational constants A, B, C (GHz): 3.77696, 0.91174, 0.78264
Dipole moment mu (Debye): 1.7996
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1515.9013
Zero-point vibrational energy (Hartree): 0.194309
Internal energy at 0 K (Hartree): -404.375547
Internal energy at 298.15 K (Hartree): -404.365945
Enthalpy at 298.15 K (Hartree): -404.365001
Free energy at 298.15 K (Hartree): -404.411046
Heat capacity at 298.15 K (cal/mol K): 35.087
Atomization energy at 0 K (kcal/mol): -2068.3663003861
Atomization energy at 298.15 K (kcal/mol): -2081.8935118991
Atomization enthalpy at 298.15 K (kcal/mol): -2094.341407932
Atomization free energy at 298.15 K (kcal/mol): -1921.0227946231