Molecule SMILES: N#CC12CC(CCC1)O2
Rotational constants A, B, C (GHz): 3.48507, 1.3839, 1.19133
Dipole moment mu (Debye): 4.8362
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1063.3863
Zero-point vibrational energy (Hartree): 0.150096
Internal energy at 0 K (Hartree): -401.95807
Internal energy at 298.15 K (Hartree): -401.950683
Enthalpy at 298.15 K (Hartree): -401.949739
Free energy at 298.15 K (Hartree): -401.989703
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1807.0809654211
Atomization energy at 298.15 K (kcal/mol): -1818.4438983931
Atomization enthalpy at 298.15 K (kcal/mol): -1828.519810406
Atomization free energy at 298.15 K (kcal/mol): -1684.0534334081