Molecule SMILES: CC1(NC1C=O)C#C
Rotational constants A, B, C (GHz): 3.81765, 1.28805, 1.19542
Dipole moment mu (Debye): 2.7937
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1036.9637
Zero-point vibrational energy (Hartree): 0.115927
Internal energy at 0 K (Hartree): -362.611795
Internal energy at 298.15 K (Hartree): -362.603358
Enthalpy at 298.15 K (Hartree): -362.602414
Free energy at 298.15 K (Hartree): -362.644685
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1493.980957308
Atomization energy at 298.15 K (kcal/mol): -1502.0187200891
Atomization enthalpy at 298.15 K (kcal/mol): -1510.316271596
Atomization free energy at 298.15 K (kcal/mol): -1394.240284285