Molecule SMILES: CCC1(CC(=N)O1)C#C
Rotational constants A, B, C (GHz): 2.44248, 1.30867, 1.0372
Dipole moment mu (Debye): 2.699
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1220.2688
Zero-point vibrational energy (Hartree): 0.14534
Internal energy at 0 K (Hartree): -401.921409
Internal energy at 298.15 K (Hartree): -401.912211
Enthalpy at 298.15 K (Hartree): -401.911267
Free energy at 298.15 K (Hartree): -401.955383
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1784.075857972
Atomization energy at 298.15 K (kcal/mol): -1794.3023721451
Atomization enthalpy at 298.15 K (kcal/mol): -1804.378284158
Atomization free energy at 298.15 K (kcal/mol): -1662.517324528