Molecule SMILES: CC#CC12CC(O)C1N2
Rotational constants A, B, C (GHz): 5.72391, 0.76807, 0.72923
Dipole moment mu (Debye): 2.725
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1582.1791
Zero-point vibrational energy (Hartree): 0.146434
Internal energy at 0 K (Hartree): -401.879639
Internal energy at 298.15 K (Hartree): -401.870286
Enthalpy at 298.15 K (Hartree): -401.869342
Free energy at 298.15 K (Hartree): -401.915703
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1757.8648070421
Atomization energy at 298.15 K (kcal/mol): -1767.9940573201
Atomization enthalpy at 298.15 K (kcal/mol): -1778.069969333
Atomization free energy at 298.15 K (kcal/mol): -1637.6177674081