Molecule SMILES: CC1(C#C)C(O)C2CN12
Rotational constants A, B, C (GHz): 2.48355, 1.45647, 1.32693
Dipole moment mu (Debye): 1.8722
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1064.6389
Zero-point vibrational energy (Hartree): 0.145399
Internal energy at 0 K (Hartree): -401.860339
Internal energy at 298.15 K (Hartree): -401.851374
Enthalpy at 298.15 K (Hartree): -401.85043
Free energy at 298.15 K (Hartree): -401.893401
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1745.7538833421
Atomization energy at 298.15 K (kcal/mol): -1756.1266071121
Atomization enthalpy at 298.15 K (kcal/mol): -1766.202519125
Atomization free energy at 298.15 K (kcal/mol): -1623.62306169