Molecule SMILES: O=CC#CC1CC2NC12
Rotational constants A, B, C (GHz): 5.2275, 0.71598, 0.68467
Dipole moment mu (Debye): 5.4519
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1608.1709
Zero-point vibrational energy (Hartree): 0.123691
Internal energy at 0 K (Hartree): -400.673325
Internal energy at 298.15 K (Hartree): -400.664859
Enthalpy at 298.15 K (Hartree): -400.663914
Free energy at 298.15 K (Hartree): -400.708513
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1628.74353513
Atomization energy at 298.15 K (kcal/mol): -1637.652280403
Atomization enthalpy at 298.15 K (kcal/mol): -1646.541572897
Atomization free energy at 298.15 K (kcal/mol): -1521.317759384