Molecule SMILES: N#CC#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 6.45538, 0.72094, 0.7189
Dipole moment mu (Debye): 5.2505
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1523.0536
Zero-point vibrational energy (Hartree): 0.100802
Internal energy at 0 K (Hartree): -399.4603
Internal energy at 298.15 K (Hartree): -399.452792
Enthalpy at 298.15 K (Hartree): -399.451848
Free energy at 298.15 K (Hartree): -399.492991
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1495.4110503191
Atomization energy at 298.15 K (kcal/mol): -1503.143843726
Atomization enthalpy at 298.15 K (kcal/mol): -1510.847771719
Atomization free energy at 298.15 K (kcal/mol): -1399.7893463721