Molecule SMILES: N#CC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.09313, 1.28968, 1.16671
Dipole moment mu (Debye): 3.4569
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1039.2379
Zero-point vibrational energy (Hartree): 0.12626
Internal energy at 0 K (Hartree): -400.70277
Internal energy at 298.15 K (Hartree): -400.696081
Enthalpy at 298.15 K (Hartree): -400.695137
Free energy at 298.15 K (Hartree): -400.734115
Heat capacity at 298.15 K (cal/mol K): 26.459
Atomization energy at 0 K (kcal/mol): -1647.220537635
Atomization energy at 298.15 K (kcal/mol): -1657.2443664011
Atomization enthalpy at 298.15 K (kcal/mol): -1666.134286404
Atomization free energy at 298.15 K (kcal/mol): -1537.383244802