Molecule SMILES: CC(C)(CC#N)C1CO1
Rotational constants A, B, C (GHz): 3.29694, 0.99752, 0.93979
Dipole moment mu (Debye): 4.0348
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1319.6147
Zero-point vibrational energy (Hartree): 0.168907
Internal energy at 0 K (Hartree): -403.149042
Internal energy at 298.15 K (Hartree): -403.139271
Enthalpy at 298.15 K (Hartree): -403.138327
Free energy at 298.15 K (Hartree): -403.183602
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -1926.574994255
Atomization energy at 298.15 K (kcal/mol): -1938.2190512591
Atomization enthalpy at 298.15 K (kcal/mol): -1949.480955282
Atomization free energy at 298.15 K (kcal/mol): -1792.0132193131