Molecule SMILES: CC1(O)C2CC1(N2)C#C
Rotational constants A, B, C (GHz): 2.31079, 1.54765, 1.35402
Dipole moment mu (Debye): 2.534
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1055.467
Zero-point vibrational energy (Hartree): 0.146184
Internal energy at 0 K (Hartree): -401.84372
Internal energy at 298.15 K (Hartree): -401.835066
Enthalpy at 298.15 K (Hartree): -401.834122
Free energy at 298.15 K (Hartree): -401.876462
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1735.3253112711
Atomization energy at 298.15 K (kcal/mol): -1745.89319034
Atomization enthalpy at 298.15 K (kcal/mol): -1755.969102353
Atomization free energy at 298.15 K (kcal/mol): -1612.993686739