Molecule SMILES: CC1C2N1CC2(O)C#C
Rotational constants A, B, C (GHz): 2.35565, 1.66956, 1.18164
Dipole moment mu (Debye): 2.4452
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1079.95
Zero-point vibrational energy (Hartree): 0.14538
Internal energy at 0 K (Hartree): -401.856699
Internal energy at 298.15 K (Hartree): -401.847805
Enthalpy at 298.15 K (Hartree): -401.846861
Free energy at 298.15 K (Hartree): -401.889693
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -1743.469750582
Atomization energy at 298.15 K (kcal/mol): -1753.8870274911
Atomization enthalpy at 298.15 K (kcal/mol): -1763.962939504
Atomization free energy at 298.15 K (kcal/mol): -1621.2962583181