Molecule SMILES: CC(C)(O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.46334, 1.32377, 1.11196
Dipole moment mu (Debye): 3.8771
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1188.167
Zero-point vibrational energy (Hartree): 0.169161
Internal energy at 0 K (Hartree): -403.156992
Internal energy at 298.15 K (Hartree): -403.147297
Enthalpy at 298.15 K (Hartree): -403.146353
Free energy at 298.15 K (Hartree): -403.191071
Heat capacity at 298.15 K (cal/mol K): 36.912
Atomization energy at 0 K (kcal/mol): -1931.5636908051
Atomization energy at 298.15 K (kcal/mol): -1943.255438493
Atomization enthalpy at 298.15 K (kcal/mol): -1954.517342516
Atomization free energy at 298.15 K (kcal/mol): -1796.7000840341