Molecule SMILES: CC1(C#C)C2C(O)CN12
Rotational constants A, B, C (GHz): 3.42797, 1.18511, 1.1069
Dipole moment mu (Debye): 2.4135
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1157.9122
Zero-point vibrational energy (Hartree): 0.14573
Internal energy at 0 K (Hartree): -401.857252
Internal energy at 298.15 K (Hartree): -401.848383
Enthalpy at 298.15 K (Hartree): -401.847439
Free energy at 298.15 K (Hartree): -401.890207
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -1743.8167630591
Atomization energy at 298.15 K (kcal/mol): -1754.2497276931
Atomization enthalpy at 298.15 K (kcal/mol): -1764.325639706
Atomization free energy at 298.15 K (kcal/mol): -1621.618797944