Molecule SMILES: N#CC1COCC=C1
Rotational constants A, B, C (GHz): 4.7251, 1.49814, 1.21778
Dipole moment mu (Debye): 3.6112
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 951.284
Zero-point vibrational energy (Hartree): 0.120618
Internal energy at 0 K (Hartree): -362.677243
Internal energy at 298.15 K (Hartree): -362.670301
Enthalpy at 298.15 K (Hartree): -362.669357
Free energy at 298.15 K (Hartree): -362.708563
Heat capacity at 298.15 K (cal/mol K): 25.827
Atomization energy at 0 K (kcal/mol): -1535.05016634
Atomization energy at 298.15 K (kcal/mol): -1544.026055076
Atomization enthalpy at 298.15 K (kcal/mol): -1552.323606583
Atomization free energy at 298.15 K (kcal/mol): -1434.324304187