Molecule SMILES: N#CC1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.2496, 1.7962, 1.11995
Dipole moment mu (Debye): 3.767
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1061.0618
Zero-point vibrational energy (Hartree): 0.124973
Internal energy at 0 K (Hartree): -400.753083
Internal energy at 298.15 K (Hartree): -400.745406
Enthalpy at 298.15 K (Hartree): -400.744461
Free energy at 298.15 K (Hartree): -400.785792
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1678.792397952
Atomization energy at 298.15 K (kcal/mol): -1688.1962478261
Atomization enthalpy at 298.15 K (kcal/mol): -1697.08554032
Atomization free energy at 298.15 K (kcal/mol): -1569.8110273951