Molecule SMILES: CCC1(O)CC(C1)C#N
Rotational constants A, B, C (GHz): 3.85863, 0.8756, 0.83177
Dipole moment mu (Debye): 5.1885
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1445.9048
Zero-point vibrational energy (Hartree): 0.169903
Internal energy at 0 K (Hartree): -403.161413
Internal energy at 298.15 K (Hartree): -403.151885
Enthalpy at 298.15 K (Hartree): -403.150941
Free energy at 298.15 K (Hartree): -403.195738
Heat capacity at 298.15 K (cal/mol K): 35.693
Atomization energy at 0 K (kcal/mol): -1934.337908094
Atomization energy at 298.15 K (kcal/mol): -1946.134449785
Atomization enthalpy at 298.15 K (kcal/mol): -1957.396353808
Atomization free energy at 298.15 K (kcal/mol): -1799.628668537