Molecule SMILES: C#CC1=CCCC1=NO
Rotational constants A, B, C (GHz): 2.32317, 1.61049, 0.96235
Dipole moment mu (Debye): 1.2654
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1174.0437
Zero-point vibrational energy (Hartree): 0.123104
Internal energy at 0 K (Hartree): -400.693574
Internal energy at 298.15 K (Hartree): -400.684894
Enthalpy at 298.15 K (Hartree): -400.68395
Free energy at 298.15 K (Hartree): -400.728976
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1641.449964871
Atomization energy at 298.15 K (kcal/mol): -1650.224423218
Atomization enthalpy at 298.15 K (kcal/mol): -1659.114343221
Atomization free energy at 298.15 K (kcal/mol): -1534.158476051