Molecule SMILES: CC(C)C(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.11284, 1.41753, 0.93859
Dipole moment mu (Debye): 3.8824
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1292.2627
Zero-point vibrational energy (Hartree): 0.169199
Internal energy at 0 K (Hartree): -403.145285
Internal energy at 298.15 K (Hartree): -403.135389
Enthalpy at 298.15 K (Hartree): -403.134445
Free energy at 298.15 K (Hartree): -403.180639
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1924.217442942
Atomization energy at 298.15 K (kcal/mol): -1935.783061321
Atomization enthalpy at 298.15 K (kcal/mol): -1947.044965344
Atomization free energy at 298.15 K (kcal/mol): -1790.1539101461