Molecule SMILES: CCC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.07712, 1.68864, 1.11515
Dipole moment mu (Debye): 4.8971
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1128.5779
Zero-point vibrational energy (Hartree): 0.147152
Internal energy at 0 K (Hartree): -401.925554
Internal energy at 298.15 K (Hartree): -401.917012
Enthalpy at 298.15 K (Hartree): -401.916068
Free energy at 298.15 K (Hartree): -401.95895
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1786.676882777
Atomization energy at 298.15 K (kcal/mol): -1797.315042854
Atomization enthalpy at 298.15 K (kcal/mol): -1807.390954867
Atomization free energy at 298.15 K (kcal/mol): -1664.755649131