Molecule SMILES: O=CN1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.34873, 1.65243, 1.19263
Dipole moment mu (Debye): 3.9529
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1047.3332
Zero-point vibrational energy (Hartree): 0.123463
Internal energy at 0 K (Hartree): -400.694987
Internal energy at 298.15 K (Hartree): -400.686913
Enthalpy at 298.15 K (Hartree): -400.685969
Free energy at 298.15 K (Hartree): -400.727955
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1642.336635088
Atomization energy at 298.15 K (kcal/mol): -1651.491363889
Atomization enthalpy at 298.15 K (kcal/mol): -1660.381283892
Atomization free energy at 298.15 K (kcal/mol): -1533.517789362