Molecule SMILES: O=CN1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.01769, 0.96906, 0.88566
Dipole moment mu (Debye): 3.5957
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1278.5441
Zero-point vibrational energy (Hartree): 0.123114
Internal energy at 0 K (Hartree): -400.698691
Internal energy at 298.15 K (Hartree): -400.690449
Enthalpy at 298.15 K (Hartree): -400.689505
Free energy at 298.15 K (Hartree): -400.731836
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1644.660928424
Atomization energy at 298.15 K (kcal/mol): -1653.7102357131
Atomization enthalpy at 298.15 K (kcal/mol): -1662.600155716
Atomization free energy at 298.15 K (kcal/mol): -1535.953151791