Molecule SMILES: CC12CC(O)C1(N2)C#C
Rotational constants A, B, C (GHz): 1.96378, 1.76445, 1.11805
Dipole moment mu (Debye): 3.0008
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1135.0715
Zero-point vibrational energy (Hartree): 0.145516
Internal energy at 0 K (Hartree): -401.877472
Internal energy at 298.15 K (Hartree): -401.868347
Enthalpy at 298.15 K (Hartree): -401.867403
Free energy at 298.15 K (Hartree): -401.910893
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1756.5049950391
Atomization energy at 298.15 K (kcal/mol): -1766.7773173691
Atomization enthalpy at 298.15 K (kcal/mol): -1776.853229382
Atomization free energy at 298.15 K (kcal/mol): -1634.599449118