Molecule SMILES: CC#CC12CC1C1CN21
Rotational constants A, B, C (GHz): 4.44459, 0.93231, 0.86229
Dipole moment mu (Debye): 1.4164
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1407.0212
Zero-point vibrational energy (Hartree): 0.14644
Internal energy at 0 K (Hartree): -364.699439
Internal energy at 298.15 K (Hartree): -364.690847
Enthalpy at 298.15 K (Hartree): -364.689903
Free energy at 298.15 K (Hartree): -364.734174
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1781.463538005
Atomization energy at 298.15 K (kcal/mol): -1792.0709501411
Atomization enthalpy at 298.15 K (kcal/mol): -1802.146862154
Atomization free energy at 298.15 K (kcal/mol): -1660.6385625821