Molecule SMILES: CCCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 5.64477, 0.67779, 0.64265
Dipole moment mu (Debye): 4.436
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1767.3312
Zero-point vibrational energy (Hartree): 0.170089
Internal energy at 0 K (Hartree): -403.151123
Internal energy at 298.15 K (Hartree): -403.141465
Enthalpy at 298.15 K (Hartree): -403.140521
Free energy at 298.15 K (Hartree): -403.186968
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1927.8808404841
Atomization energy at 298.15 K (kcal/mol): -1939.5958060051
Atomization enthalpy at 298.15 K (kcal/mol): -1950.857710028
Atomization free energy at 298.15 K (kcal/mol): -1794.1254146071