Molecule SMILES: CC1=C(CCC1O)C#N
Rotational constants A, B, C (GHz): 2.836, 1.24949, 0.90877
Dipole moment mu (Debye): 4.4078
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1256.2696
Zero-point vibrational energy (Hartree): 0.147441
Internal energy at 0 K (Hartree): -401.989511
Internal energy at 298.15 K (Hartree): -401.980345
Enthalpy at 298.15 K (Hartree): -401.979401
Free energy at 298.15 K (Hartree): -402.023472
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -1826.8104758901
Atomization energy at 298.15 K (kcal/mol): -1837.0570703511
Atomization enthalpy at 298.15 K (kcal/mol): -1847.132982364
Atomization free energy at 298.15 K (kcal/mol): -1705.2437848291