Molecule SMILES: CC1C(O)CC1CC#N
Rotational constants A, B, C (GHz): 2.75827, 1.05943, 0.95203
Dipole moment mu (Debye): 4.0956
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1317.2178
Zero-point vibrational energy (Hartree): 0.170354
Internal energy at 0 K (Hartree): -403.156074
Internal energy at 298.15 K (Hartree): -403.14659
Enthalpy at 298.15 K (Hartree): -403.145646
Free energy at 298.15 K (Hartree): -403.190505
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1930.9876375431
Atomization energy at 298.15 K (kcal/mol): -1942.81178963
Atomization enthalpy at 298.15 K (kcal/mol): -1954.073693653
Atomization free energy at 298.15 K (kcal/mol): -1796.34491394