Molecule SMILES: CC12CNC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.39193, 1.491, 1.43909
Dipole moment mu (Debye): 2.1749
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1042.4552
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -401.871196
Internal energy at 298.15 K (Hartree): -401.862518
Enthalpy at 298.15 K (Hartree): -401.861574
Free energy at 298.15 K (Hartree): -401.904208
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1752.566748555
Atomization energy at 298.15 K (kcal/mol): -1763.1195674081
Atomization enthalpy at 298.15 K (kcal/mol): -1773.195479421
Atomization free energy at 298.15 K (kcal/mol): -1630.404551453