Molecule SMILES: CC#CC12CC(C)C1N2
Rotational constants A, B, C (GHz): 5.50466, 0.7628, 0.72394
Dipole moment mu (Debye): 1.5564
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1652.2451
Zero-point vibrational energy (Hartree): 0.16982
Internal energy at 0 K (Hartree): -365.954431
Internal energy at 298.15 K (Hartree): -365.944792
Enthalpy at 298.15 K (Hartree): -365.943848
Free energy at 298.15 K (Hartree): -365.990561
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1941.1306930191
Atomization energy at 298.15 K (kcal/mol): -1952.8582087201
Atomization enthalpy at 298.15 K (kcal/mol): -1964.120112743
Atomization free energy at 298.15 K (kcal/mol): -1807.8101308791