Molecule SMILES: CCC1(CC)OC1C#N
Rotational constants A, B, C (GHz): 2.68671, 1.16223, 0.94605
Dipole moment mu (Debye): 4.0032
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1314.3649
Zero-point vibrational energy (Hartree): 0.168708
Internal energy at 0 K (Hartree): -403.150781
Internal energy at 298.15 K (Hartree): -403.140696
Enthalpy at 298.15 K (Hartree): -403.139752
Free energy at 298.15 K (Hartree): -403.186103
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -1927.6662324061
Atomization energy at 298.15 K (kcal/mol): -1939.1132515841
Atomization enthalpy at 298.15 K (kcal/mol): -1950.375155607
Atomization free energy at 298.15 K (kcal/mol): -1793.5826193221