Molecule SMILES: CC1CC(C#N)C1CO
Rotational constants A, B, C (GHz): 2.31608, 1.34356, 0.96397
Dipole moment mu (Debye): 4.3691
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1260.7854
Zero-point vibrational energy (Hartree): 0.170992
Internal energy at 0 K (Hartree): -403.154568
Internal energy at 298.15 K (Hartree): -403.145192
Enthalpy at 298.15 K (Hartree): -403.144248
Free energy at 298.15 K (Hartree): -403.188714
Heat capacity at 298.15 K (cal/mol K): 34.892
Atomization energy at 0 K (kcal/mol): -1930.042608989
Atomization energy at 298.15 K (kcal/mol): -1941.9345320481
Atomization enthalpy at 298.15 K (kcal/mol): -1953.196436071
Atomization free energy at 298.15 K (kcal/mol): -1795.2210453211