Molecule SMILES: N#CC12C3CC1OCC23
Rotational constants A, B, C (GHz): 3.12591, 1.46547, 1.3792
Dipole moment mu (Debye): 4.2196
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 979.9255
Zero-point vibrational energy (Hartree): 0.126892
Internal energy at 0 K (Hartree): -400.736745
Internal energy at 298.15 K (Hartree): -400.729963
Enthalpy at 298.15 K (Hartree): -400.729019
Free energy at 298.15 K (Hartree): -400.767962
Heat capacity at 298.15 K (cal/mol K): 26.786
Atomization energy at 0 K (kcal/mol): -1668.54015591
Atomization energy at 298.15 K (kcal/mol): -1678.5056263391
Atomization enthalpy at 298.15 K (kcal/mol): -1687.395546342
Atomization free energy at 298.15 K (kcal/mol): -1558.622541925