Molecule SMILES: NC(=O)CC#CC1CO1
Rotational constants A, B, C (GHz): 4.87554, 0.65779, 0.60349
Dipole moment mu (Debye): 3.2272
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1765.6545
Zero-point vibrational energy (Hartree): 0.122525
Internal energy at 0 K (Hartree): -437.865225
Internal energy at 298.15 K (Hartree): -437.855662
Enthalpy at 298.15 K (Hartree): -437.854717
Free energy at 298.15 K (Hartree): -437.902176
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1612.4866594671
Atomization energy at 298.15 K (kcal/mol): -1620.706399858
Atomization enthalpy at 298.15 K (kcal/mol): -1629.595692352
Atomization free energy at 298.15 K (kcal/mol): -1505.911158416