Molecule SMILES: CCC1CC(C#N)C1O
Rotational constants A, B, C (GHz): 3.60645, 0.94277, 0.8501
Dipole moment mu (Debye): 3.6422
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1415.5236
Zero-point vibrational energy (Hartree): 0.170398
Internal energy at 0 K (Hartree): -403.158602
Internal energy at 298.15 K (Hartree): -403.149027
Enthalpy at 298.15 K (Hartree): -403.148083
Free energy at 298.15 K (Hartree): -403.193308
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1932.573980295
Atomization energy at 298.15 K (kcal/mol): -1944.3410290631
Atomization enthalpy at 298.15 K (kcal/mol): -1955.602933086
Atomization free energy at 298.15 K (kcal/mol): -1798.1038216671