Molecule SMILES: CCC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.43164, 1.25135, 0.98638
Dipole moment mu (Debye): 3.8927
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1191.834
Zero-point vibrational energy (Hartree): 0.140103
Internal energy at 0 K (Hartree): -326.715506
Internal energy at 298.15 K (Hartree): -326.706286
Enthalpy at 298.15 K (Hartree): -326.705342
Free energy at 298.15 K (Hartree): -326.749687
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1695.3937760561
Atomization energy at 298.15 K (kcal/mol): -1704.717932287
Atomization enthalpy at 298.15 K (kcal/mol): -1714.201475804
Atomization free energy at 298.15 K (kcal/mol): -1583.3482790521