Molecule SMILES: CCC1(CO1)C(C)C#N
Rotational constants A, B, C (GHz): 2.23117, 1.1846, 1.0773
Dipole moment mu (Debye): 2.3213
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1274.0628
Zero-point vibrational energy (Hartree): 0.169121
Internal energy at 0 K (Hartree): -403.152041
Internal energy at 298.15 K (Hartree): -403.142086
Enthalpy at 298.15 K (Hartree): -403.141142
Free energy at 298.15 K (Hartree): -403.187229
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -1928.4568937461
Atomization energy at 298.15 K (kcal/mol): -1939.985489094
Atomization enthalpy at 298.15 K (kcal/mol): -1951.247393117
Atomization free energy at 298.15 K (kcal/mol): -1794.289194456