Molecule SMILES: CCC1(O)C(C)C1C#N
Rotational constants A, B, C (GHz): 1.84328, 1.47531, 1.11821
Dipole moment mu (Debye): 3.1458
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1221.0471
Zero-point vibrational energy (Hartree): 0.16859
Internal energy at 0 K (Hartree): -403.160767
Internal energy at 298.15 K (Hartree): -403.150544
Enthalpy at 298.15 K (Hartree): -403.149599
Free energy at 298.15 K (Hartree): -403.195727
Heat capacity at 298.15 K (cal/mol K): 37.368
Atomization energy at 0 K (kcal/mol): -1933.9325372801
Atomization energy at 298.15 K (kcal/mol): -1945.2929602161
Atomization enthalpy at 298.15 K (kcal/mol): -1956.55423673
Atomization free energy at 298.15 K (kcal/mol): -1799.621765938