Molecule SMILES: CC(C#N)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.22982, 0.90914, 0.75691
Dipole moment mu (Debye): 3.316
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1497.3346
Zero-point vibrational energy (Hartree): 0.170189
Internal energy at 0 K (Hartree): -403.156857
Internal energy at 298.15 K (Hartree): -403.147248
Enthalpy at 298.15 K (Hartree): -403.146304
Free energy at 298.15 K (Hartree): -403.191718
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -1931.47897709
Atomization energy at 298.15 K (kcal/mol): -1943.2246905521
Atomization enthalpy at 298.15 K (kcal/mol): -1954.486594575
Atomization free energy at 298.15 K (kcal/mol): -1797.106082357