Molecule SMILES: COCC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.21046, 0.76732, 0.73273
Dipole moment mu (Debye): 3.8405
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1575.2371
Zero-point vibrational energy (Hartree): 0.145217
Internal energy at 0 K (Hartree): -439.063092
Internal energy at 298.15 K (Hartree): -439.053228
Enthalpy at 298.15 K (Hartree): -439.052284
Free energy at 298.15 K (Hartree): -439.09851
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1736.3073628561
Atomization energy at 298.15 K (kcal/mol): -1746.1153285261
Atomization enthalpy at 298.15 K (kcal/mol): -1756.191240539
Atomization free energy at 298.15 K (kcal/mol): -1615.398928736