Molecule SMILES: COC(C)C(O)CC#N
Rotational constants A, B, C (GHz): 3.1839, 0.85978, 0.77196
Dipole moment mu (Debye): 6.2925
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1530.0325
Zero-point vibrational energy (Hartree): 0.168327
Internal energy at 0 K (Hartree): -440.292869
Internal energy at 298.15 K (Hartree): -440.282214
Enthalpy at 298.15 K (Hartree): -440.28127
Free energy at 298.15 K (Hartree): -440.329194
Heat capacity at 298.15 K (cal/mol K): 37.447
Atomization energy at 0 K (kcal/mol): -1880.1518784351
Atomization energy at 298.15 K (kcal/mol): -1891.240589974
Atomization enthalpy at 298.15 K (kcal/mol): -1902.502493997
Atomization free energy at 298.15 K (kcal/mol): -1746.441633206