Molecule SMILES: N#CC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 4.08736, 1.47577, 1.38005
Dipole moment mu (Debye): 4.2357
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 916.9215
Zero-point vibrational energy (Hartree): 0.102866
Internal energy at 0 K (Hartree): -399.503416
Internal energy at 298.15 K (Hartree): -399.497347
Enthalpy at 298.15 K (Hartree): -399.496402
Free energy at 298.15 K (Hartree): -399.533909
Heat capacity at 298.15 K (cal/mol K): 24.609
Atomization energy at 0 K (kcal/mol): -1522.466728363
Atomization energy at 298.15 K (kcal/mol): -1531.102507221
Atomization enthalpy at 298.15 K (kcal/mol): -1538.805807705
Atomization free energy at 298.15 K (kcal/mol): -1425.465759634