Molecule SMILES: C#CC12CC1OCCN2
Rotational constants A, B, C (GHz): 3.11635, 1.36059, 1.1681
Dipole moment mu (Debye): 1.1883
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1099.7855
Zero-point vibrational energy (Hartree): 0.148007
Internal energy at 0 K (Hartree): -401.881991
Internal energy at 298.15 K (Hartree): -401.873908
Enthalpy at 298.15 K (Hartree): -401.872964
Free energy at 298.15 K (Hartree): -401.914361
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1759.3407082101
Atomization energy at 298.15 K (kcal/mol): -1770.266894918
Atomization enthalpy at 298.15 K (kcal/mol): -1780.342806931
Atomization free energy at 298.15 K (kcal/mol): -1636.77565033