Molecule SMILES: N#CC1=CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.21006, 1.17965, 1.07202
Dipole moment mu (Debye): 3.2958
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1064.6487
Zero-point vibrational energy (Hartree): 0.102003
Internal energy at 0 K (Hartree): -399.484291
Internal energy at 298.15 K (Hartree): -399.477886
Enthalpy at 298.15 K (Hartree): -399.476942
Free energy at 298.15 K (Hartree): -399.515194
Heat capacity at 298.15 K (cal/mol K): 25.396
Atomization energy at 0 K (kcal/mol): -1510.465618738
Atomization energy at 298.15 K (kcal/mol): -1518.8905545721
Atomization enthalpy at 298.15 K (kcal/mol): -1526.594482565
Atomization free energy at 298.15 K (kcal/mol): -1413.721928699