Molecule SMILES: N#CC#CC1OC2CC12
Rotational constants A, B, C (GHz): 5.47757, 0.75952, 0.72707
Dipole moment mu (Debye): 5.3358
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1492.5307
Zero-point vibrational energy (Hartree): 0.100702
Internal energy at 0 K (Hartree): -399.481109
Internal energy at 298.15 K (Hartree): -399.473421
Enthalpy at 298.15 K (Hartree): -399.472476
Free energy at 298.15 K (Hartree): -399.514159
Heat capacity at 298.15 K (cal/mol K): 28.064
Atomization energy at 0 K (kcal/mol): -1508.4688851
Atomization energy at 298.15 K (kcal/mol): -1516.088726887
Atomization enthalpy at 298.15 K (kcal/mol): -1523.792027371
Atomization free energy at 298.15 K (kcal/mol): -1413.072456884