Molecule SMILES: CC12CC(C)(C#C)C1N2
Rotational constants A, B, C (GHz): 3.04649, 1.27644, 1.0868
Dipole moment mu (Debye): 1.4614
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1198.6581
Zero-point vibrational energy (Hartree): 0.169033
Internal energy at 0 K (Hartree): -365.949034
Internal energy at 298.15 K (Hartree): -365.939784
Enthalpy at 298.15 K (Hartree): -365.93884
Free energy at 298.15 K (Hartree): -365.982352
Heat capacity at 298.15 K (cal/mol K): 35.959
Atomization energy at 0 K (kcal/mol): -1937.744026946
Atomization energy at 298.15 K (kcal/mol): -1949.7156436481
Atomization enthalpy at 298.15 K (kcal/mol): -1960.977547671
Atomization free energy at 298.15 K (kcal/mol): -1802.6589094981