Molecule SMILES: N#CC1OC2CCC=C12
Rotational constants A, B, C (GHz): 3.44092, 1.28974, 1.08203
Dipole moment mu (Debye): 4.352
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1112.0373
Zero-point vibrational energy (Hartree): 0.125478
Internal energy at 0 K (Hartree): -400.72273
Internal energy at 298.15 K (Hartree): -400.715335
Enthalpy at 298.15 K (Hartree): -400.71439
Free energy at 298.15 K (Hartree): -400.754922
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1659.745617275
Atomization energy at 298.15 K (kcal/mol): -1669.326424687
Atomization enthalpy at 298.15 K (kcal/mol): -1678.215717181
Atomization free energy at 298.15 K (kcal/mol): -1550.439824565