Molecule SMILES: CC#CC12CC3C1CN23
Rotational constants A, B, C (GHz): 4.10621, 1.02403, 0.91604
Dipole moment mu (Debye): 1.7847
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1333.7632
Zero-point vibrational energy (Hartree): 0.14722
Internal energy at 0 K (Hartree): -364.691238
Internal energy at 298.15 K (Hartree): -364.682994
Enthalpy at 298.15 K (Hartree): -364.68205
Free energy at 298.15 K (Hartree): -364.725669
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1776.3173366961
Atomization energy at 298.15 K (kcal/mol): -1787.1431219641
Atomization enthalpy at 298.15 K (kcal/mol): -1797.219033977
Atomization free energy at 298.15 K (kcal/mol): -1655.3015985371