Molecule SMILES: N#CC1=CCC2COC12
Rotational constants A, B, C (GHz): 3.17863, 1.40402, 1.0699
Dipole moment mu (Debye): 5.7142
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1094.9561
Zero-point vibrational energy (Hartree): 0.126391
Internal energy at 0 K (Hartree): -400.75738
Internal energy at 298.15 K (Hartree): -400.75009
Enthalpy at 298.15 K (Hartree): -400.749146
Free energy at 298.15 K (Hartree): -400.789564
Heat capacity at 298.15 K (cal/mol K): 27.394
Atomization energy at 0 K (kcal/mol): -1681.4888041251
Atomization energy at 298.15 K (kcal/mol): -1691.1354999821
Atomization enthalpy at 298.15 K (kcal/mol): -1700.025419985
Atomization free energy at 298.15 K (kcal/mol): -1572.177991343