Molecule SMILES: N#CC12OC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.96644, 1.61192, 1.41972
Dipole moment mu (Debye): 4.8355
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 887.7999
Zero-point vibrational energy (Hartree): 0.102127
Internal energy at 0 K (Hartree): -399.470408
Internal energy at 298.15 K (Hartree): -399.464335
Enthalpy at 298.15 K (Hartree): -399.463391
Free energy at 298.15 K (Hartree): -399.500828
Heat capacity at 298.15 K (cal/mol K): 24.715
Atomization energy at 0 K (kcal/mol): -1501.753911291
Atomization energy at 298.15 K (kcal/mol): -1510.387180113
Atomization enthalpy at 298.15 K (kcal/mol): -1518.091108106
Atomization free energy at 298.15 K (kcal/mol): -1404.707134405