Molecule SMILES: CCC(C)(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.17594, 1.27977, 1.0134
Dipole moment mu (Debye): 0.5503
Isotropic polarizability alpha (Bohr^3): 91.21
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1331.0143
Zero-point vibrational energy (Hartree): 0.203073
Internal energy at 0 K (Hartree): -351.11274
Internal energy at 298.15 K (Hartree): -351.102163
Enthalpy at 298.15 K (Hartree): -351.101219
Free energy at 298.15 K (Hartree): -351.148075
Heat capacity at 298.15 K (cal/mol K): 40.097
Atomization energy at 0 K (kcal/mol): -2188.73256673
Atomization energy at 298.15 K (kcal/mol): -2202.5377647301
Atomization enthalpy at 298.15 K (kcal/mol): -2215.578656768
Atomization free energy at 298.15 K (kcal/mol): -2035.1647991961