Molecule SMILES: CCC1OC1(C)C#N
Rotational constants A, B, C (GHz): 4.27408, 1.20638, 1.07722
Dipole moment mu (Debye): 4.3017
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1140.6965
Zero-point vibrational energy (Hartree): 0.139945
Internal energy at 0 K (Hartree): -363.865434
Internal energy at 298.15 K (Hartree): -363.8565
Enthalpy at 298.15 K (Hartree): -363.855555
Free energy at 298.15 K (Hartree): -363.899123
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1652.799092645
Atomization energy at 298.15 K (kcal/mol): -1662.302088941
Atomization enthalpy at 298.15 K (kcal/mol): -1671.785004949
Atomization free energy at 298.15 K (kcal/mol): -1540.188837541