Molecule SMILES: O=CC1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 5.88097, 0.89357, 0.84201
Dipole moment mu (Debye): 3.4473
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1325.9569
Zero-point vibrational energy (Hartree): 0.122666
Internal energy at 0 K (Hartree): -400.67485
Internal energy at 298.15 K (Hartree): -400.666475
Enthalpy at 298.15 K (Hartree): -400.665531
Free energy at 298.15 K (Hartree): -400.708207
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -1629.700486355
Atomization energy at 298.15 K (kcal/mol): -1638.666334947
Atomization enthalpy at 298.15 K (kcal/mol): -1647.55625495
Atomization free energy at 298.15 K (kcal/mol): -1521.1257416301