Molecule SMILES: CC1CC(O)C1CC#N
Rotational constants A, B, C (GHz): 2.76298, 1.10807, 0.96673
Dipole moment mu (Debye): 4.68
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1295.8226
Zero-point vibrational energy (Hartree): 0.170369
Internal energy at 0 K (Hartree): -403.155457
Internal energy at 298.15 K (Hartree): -403.145956
Enthalpy at 298.15 K (Hartree): -403.145012
Free energy at 298.15 K (Hartree): -403.190015
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1930.6004644901
Atomization energy at 298.15 K (kcal/mol): -1942.4139489241
Atomization enthalpy at 298.15 K (kcal/mol): -1953.675852947
Atomization free energy at 298.15 K (kcal/mol): -1796.03743453