Molecule SMILES: CC#CCC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.6793, 0.69883, 0.63479
Dipole moment mu (Debye): 2.8545
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1762.7915
Zero-point vibrational energy (Hartree): 0.146125
Internal energy at 0 K (Hartree): -401.929328
Internal energy at 298.15 K (Hartree): -401.919737
Enthalpy at 298.15 K (Hartree): -401.918793
Free energy at 298.15 K (Hartree): -401.965869
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1789.0451017431
Atomization energy at 298.15 K (kcal/mol): -1799.0250048791
Atomization enthalpy at 298.15 K (kcal/mol): -1809.100916892
Atomization free energy at 298.15 K (kcal/mol): -1669.0973839021