Molecule SMILES: N#CC12CC(COC1)O2
Rotational constants A, B, C (GHz): 3.61405, 1.41583, 1.2231
Dipole moment mu (Debye): 3.9304
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1008.7663
Zero-point vibrational energy (Hartree): 0.125901
Internal energy at 0 K (Hartree): -437.871559
Internal energy at 298.15 K (Hartree): -437.864428
Enthalpy at 298.15 K (Hartree): -437.863484
Free energy at 298.15 K (Hartree): -437.903019
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1616.461301473
Atomization energy at 298.15 K (kcal/mol): -1626.207143752
Atomization enthalpy at 298.15 K (kcal/mol): -1635.097063755
Atomization free energy at 298.15 K (kcal/mol): -1506.440148503