Molecule SMILES: OC12CC1N1CC21C#C
Rotational constants A, B, C (GHz): 2.74619, 1.72379, 1.22419
Dipole moment mu (Debye): 0.4679
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1006.1574
Zero-point vibrational energy (Hartree): 0.122293
Internal energy at 0 K (Hartree): -400.61667
Internal energy at 298.15 K (Hartree): -400.608762
Enthalpy at 298.15 K (Hartree): -400.607818
Free energy at 298.15 K (Hartree): -400.64862
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1593.192012735
Atomization energy at 298.15 K (kcal/mol): -1602.4509080301
Atomization enthalpy at 298.15 K (kcal/mol): -1611.340828033
Atomization free energy at 298.15 K (kcal/mol): -1483.734362847