Molecule SMILES: CC#CC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.67405, 0.90245, 0.83967
Dipole moment mu (Debye): 1.5338
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1430.746
Zero-point vibrational energy (Hartree): 0.146553
Internal energy at 0 K (Hartree): -364.700137
Internal energy at 298.15 K (Hartree): -364.691526
Enthalpy at 298.15 K (Hartree): -364.690582
Free energy at 298.15 K (Hartree): -364.735231
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1781.901539287
Atomization energy at 298.15 K (kcal/mol): -1792.4970287521
Atomization enthalpy at 298.15 K (kcal/mol): -1802.572940765
Atomization free energy at 298.15 K (kcal/mol): -1661.3018395951