Molecule SMILES: CC#CCC1NC1C=O
Rotational constants A, B, C (GHz): 5.77209, 0.59167, 0.55841
Dipole moment mu (Debye): 3.4437
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1952.0319
Zero-point vibrational energy (Hartree): 0.145104
Internal energy at 0 K (Hartree): -401.90607
Internal energy at 298.15 K (Hartree): -401.895953
Enthalpy at 298.15 K (Hartree): -401.895009
Free energy at 298.15 K (Hartree): -401.943474
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1774.450497421
Atomization energy at 298.15 K (kcal/mol): -1784.1003308231
Atomization enthalpy at 298.15 K (kcal/mol): -1794.176242836
Atomization free energy at 298.15 K (kcal/mol): -1655.044319847