Molecule SMILES: CC#CC1NCC11CO1
Rotational constants A, B, C (GHz): 2.93708, 1.00276, 0.81736
Dipole moment mu (Debye): 0.9639
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1442.7636
Zero-point vibrational energy (Hartree): 0.146109
Internal energy at 0 K (Hartree): -401.871616
Internal energy at 298.15 K (Hartree): -401.86228
Enthalpy at 298.15 K (Hartree): -401.861336
Free energy at 298.15 K (Hartree): -401.908497
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1752.8303023351
Atomization energy at 298.15 K (kcal/mol): -1762.9702202661
Atomization enthalpy at 298.15 K (kcal/mol): -1773.046132279
Atomization free energy at 298.15 K (kcal/mol): -1633.095937554