Molecule SMILES: CC#CC12CCC1N2C
Rotational constants A, B, C (GHz): 3.39965, 0.9271, 0.83125
Dipole moment mu (Debye): 0.9479
Isotropic polarizability alpha (Bohr^3): 92.02
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1498.237
Zero-point vibrational energy (Hartree): 0.169393
Internal energy at 0 K (Hartree): -365.944485
Internal energy at 298.15 K (Hartree): -365.934826
Enthalpy at 298.15 K (Hartree): -365.933882
Free energy at 298.15 K (Hartree): -365.980678
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1934.889488505
Atomization energy at 298.15 K (kcal/mol): -1946.6044540261
Atomization enthalpy at 298.15 K (kcal/mol): -1957.866358049
Atomization free energy at 298.15 K (kcal/mol): -1801.6084594321