Molecule SMILES: N#CCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.00528, 1.44207, 1.35957
Dipole moment mu (Debye): 4.7947
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 919.3197
Zero-point vibrational energy (Hartree): 0.118868
Internal energy at 0 K (Hartree): -362.608058
Internal energy at 298.15 K (Hartree): -362.601123
Enthalpy at 298.15 K (Hartree): -362.600179
Free energy at 298.15 K (Hartree): -362.639635
Heat capacity at 298.15 K (cal/mol K): 25.987
Atomization energy at 0 K (kcal/mol): -1491.6359561751
Atomization energy at 298.15 K (kcal/mol): -1500.616237474
Atomization enthalpy at 298.15 K (kcal/mol): -1508.913788981
Atomization free energy at 298.15 K (kcal/mol): -1391.071363835