Molecule SMILES: N#CC12OC3C1CCC23
Rotational constants A, B, C (GHz): 2.79325, 1.67283, 1.36093
Dipole moment mu (Debye): 4.7965
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 965.9966
Zero-point vibrational energy (Hartree): 0.125991
Internal energy at 0 K (Hartree): -400.704875
Internal energy at 298.15 K (Hartree): -400.698059
Enthalpy at 298.15 K (Hartree): -400.697114
Free energy at 298.15 K (Hartree): -400.736142
Heat capacity at 298.15 K (cal/mol K): 27.015
Atomization energy at 0 K (kcal/mol): -1648.54144408
Atomization energy at 298.15 K (kcal/mol): -1658.485579203
Atomization enthalpy at 298.15 K (kcal/mol): -1667.374871697
Atomization free energy at 298.15 K (kcal/mol): -1538.655205545