Molecule SMILES: CC1(O)CC2NC12C#C
Rotational constants A, B, C (GHz): 2.29849, 1.60881, 1.28242
Dipole moment mu (Debye): 1.2583
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1065.8796
Zero-point vibrational energy (Hartree): 0.145317
Internal energy at 0 K (Hartree): -401.873696
Internal energy at 298.15 K (Hartree): -401.864736
Enthalpy at 298.15 K (Hartree): -401.863792
Free energy at 298.15 K (Hartree): -401.906685
Heat capacity at 298.15 K (cal/mol K): 34.899
Atomization energy at 0 K (kcal/mol): -1754.135521055
Atomization energy at 298.15 K (kcal/mol): -1764.51138237
Atomization enthalpy at 298.15 K (kcal/mol): -1774.587294383
Atomization free energy at 298.15 K (kcal/mol): -1631.958891246