Molecule SMILES: N#CC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.8234, 1.74639, 1.49404
Dipole moment mu (Debye): 4.2876
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 816.9194
Zero-point vibrational energy (Hartree): 0.096218
Internal energy at 0 K (Hartree): -361.459072
Internal energy at 298.15 K (Hartree): -361.452758
Enthalpy at 298.15 K (Hartree): -361.451814
Free energy at 298.15 K (Hartree): -361.489443
Heat capacity at 298.15 K (cal/mol K): 24.08
Atomization energy at 0 K (kcal/mol): -1398.488520215
Atomization energy at 298.15 K (kcal/mol): -1406.0813791151
Atomization enthalpy at 298.15 K (kcal/mol): -1413.192938612
Atomization free energy at 298.15 K (kcal/mol): -1310.538113793