Molecule SMILES: N#CC12CC(CO1)C=C2
Rotational constants A, B, C (GHz): 3.49607, 1.50135, 1.35347
Dipole moment mu (Debye): 5.0959
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 964.3995
Zero-point vibrational energy (Hartree): 0.126468
Internal energy at 0 K (Hartree): -400.754582
Internal energy at 298.15 K (Hartree): -400.7478
Enthalpy at 298.15 K (Hartree): -400.746856
Free energy at 298.15 K (Hartree): -400.785556
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1679.7330339431
Atomization energy at 298.15 K (kcal/mol): -1689.698504372
Atomization enthalpy at 298.15 K (kcal/mol): -1698.588424375
Atomization free energy at 298.15 K (kcal/mol): -1569.662935271