Molecule SMILES: CCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.69996, 1.51794, 1.24299
Dipole moment mu (Debye): 2.4124
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1033.9005
Zero-point vibrational energy (Hartree): 0.165041
Internal energy at 0 K (Hartree): -365.012621
Internal energy at 298.15 K (Hartree): -365.004224
Enthalpy at 298.15 K (Hartree): -365.00328
Free energy at 298.15 K (Hartree): -365.045879
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1744.817639914
Atomization energy at 298.15 K (kcal/mol): -1756.4347140311
Atomization enthalpy at 298.15 K (kcal/mol): -1767.104249558
Atomization free energy at 298.15 K (kcal/mol): -1618.5659666591