Molecule SMILES: CC(C)(COC=O)C#N
Rotational constants A, B, C (GHz): 3.49026, 0.83363, 0.80618
Dipole moment mu (Debye): 0.5492
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1453.4943
Zero-point vibrational energy (Hartree): 0.144791
Internal energy at 0 K (Hartree): -439.126515
Internal energy at 298.15 K (Hartree): -439.116383
Enthalpy at 298.15 K (Hartree): -439.115438
Free energy at 298.15 K (Hartree): -439.162341
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1776.1058661631
Atomization energy at 298.15 K (kcal/mol): -1785.745659421
Atomization enthalpy at 298.15 K (kcal/mol): -1795.820943925
Atomization free energy at 298.15 K (kcal/mol): -1655.4534557151