Molecule SMILES: N#CC1OC2C3CC2C13
Rotational constants A, B, C (GHz): 4.2437, 1.3363, 1.22299
Dipole moment mu (Debye): 4.4794
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1016.2524
Zero-point vibrational energy (Hartree): 0.12655
Internal energy at 0 K (Hartree): -400.712128
Internal energy at 298.15 K (Hartree): -400.705561
Enthalpy at 298.15 K (Hartree): -400.704617
Free energy at 298.15 K (Hartree): -400.743252
Heat capacity at 298.15 K (cal/mol K): 26.13
Atomization energy at 0 K (kcal/mol): -1653.092766857
Atomization energy at 298.15 K (kcal/mol): -1663.193151721
Atomization enthalpy at 298.15 K (kcal/mol): -1672.083071724
Atomization free energy at 298.15 K (kcal/mol): -1543.116794535