Molecule SMILES: N#CC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.30583, 1.52741, 1.30015
Dipole moment mu (Debye): 4.3932
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 973.1354
Zero-point vibrational energy (Hartree): 0.126434
Internal energy at 0 K (Hartree): -400.71491
Internal energy at 298.15 K (Hartree): -400.70832
Enthalpy at 298.15 K (Hartree): -400.707376
Free energy at 298.15 K (Hartree): -400.745802
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1654.838496895
Atomization energy at 298.15 K (kcal/mol): -1664.9244490521
Atomization enthalpy at 298.15 K (kcal/mol): -1673.814369055
Atomization free energy at 298.15 K (kcal/mol): -1544.7169424851