Molecule SMILES: N#CC12COC1C1CC21
Rotational constants A, B, C (GHz): 2.95961, 1.60623, 1.29736
Dipole moment mu (Debye): 3.2781
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 981.2858
Zero-point vibrational energy (Hartree): 0.125523
Internal energy at 0 K (Hartree): -400.696618
Internal energy at 298.15 K (Hartree): -400.689609
Enthalpy at 298.15 K (Hartree): -400.688665
Free energy at 298.15 K (Hartree): -400.72797
Heat capacity at 298.15 K (cal/mol K): 27.691
Atomization energy at 0 K (kcal/mol): -1643.360102267
Atomization energy at 298.15 K (kcal/mol): -1653.1831281531
Atomization enthalpy at 298.15 K (kcal/mol): -1662.073048156
Atomization free energy at 298.15 K (kcal/mol): -1533.527201997