Molecule SMILES: CCC#CC(C)CC#N
Rotational constants A, B, C (GHz): 4.60643, 0.56762, 0.53336
Dipole moment mu (Debye): 4.3414
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 2092.3523
Zero-point vibrational energy (Hartree): 0.168983
Internal energy at 0 K (Hartree): -366.016013
Internal energy at 298.15 K (Hartree): -366.005214
Enthalpy at 298.15 K (Hartree): -366.00427
Free energy at 298.15 K (Hartree): -366.053522
Heat capacity at 298.15 K (cal/mol K): 37.336
Atomization energy at 0 K (kcal/mol): -1979.773952257
Atomization energy at 298.15 K (kcal/mol): -1990.7735575181
Atomization enthalpy at 298.15 K (kcal/mol): -2002.035461541
Atomization free energy at 298.15 K (kcal/mol): -1847.3187250281