Molecule SMILES: N#CC1=CCCC11CO1
Rotational constants A, B, C (GHz): 2.39369, 1.69524, 1.08106
Dipole moment mu (Debye): 4.9417
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1088.2406
Zero-point vibrational energy (Hartree): 0.124873
Internal energy at 0 K (Hartree): -400.760352
Internal energy at 298.15 K (Hartree): -400.7525
Enthalpy at 298.15 K (Hartree): -400.751556
Free energy at 298.15 K (Hartree): -400.793308
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1683.353760873
Atomization energy at 298.15 K (kcal/mol): -1692.6477966721
Atomization enthalpy at 298.15 K (kcal/mol): -1701.537716675
Atomization free energy at 298.15 K (kcal/mol): -1574.5273850391