Molecule SMILES: CC1(O)CN2CC12C#C
Rotational constants A, B, C (GHz): 2.29832, 1.63321, 1.27782
Dipole moment mu (Debye): 2.8298
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1066.3918
Zero-point vibrational energy (Hartree): 0.144953
Internal energy at 0 K (Hartree): -401.86511
Internal energy at 298.15 K (Hartree): -401.856155
Enthalpy at 298.15 K (Hartree): -401.85521
Free energy at 298.15 K (Hartree): -401.898042
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1748.747728781
Atomization energy at 298.15 K (kcal/mol): -1759.126727641
Atomization enthalpy at 298.15 K (kcal/mol): -1769.202012145
Atomization free energy at 298.15 K (kcal/mol): -1626.535330959