Molecule SMILES: O=CC1CCC=C1C#C
Rotational constants A, B, C (GHz): 2.27063, 1.45876, 0.99336
Dipole moment mu (Debye): 2.1529
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1192.266
Zero-point vibrational energy (Hartree): 0.134715
Internal energy at 0 K (Hartree): -384.686042
Internal energy at 298.15 K (Hartree): -384.677379
Enthalpy at 298.15 K (Hartree): -384.676435
Free energy at 298.15 K (Hartree): -384.720086
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1785.327738427
Atomization energy at 298.15 K (kcal/mol): -1795.00204468
Atomization enthalpy at 298.15 K (kcal/mol): -1804.484960688
Atomization free energy at 298.15 K (kcal/mol): -1670.806718418