Molecule SMILES: CC(CC#C)NC(N)=O
Rotational constants A, B, C (GHz): 2.19253, 1.06599, 0.81993
Dipole moment mu (Debye): 3.1549
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1444.9588
Zero-point vibrational energy (Hartree): 0.157125
Internal energy at 0 K (Hartree): -419.220376
Internal energy at 298.15 K (Hartree): -419.209833
Enthalpy at 298.15 K (Hartree): -419.208889
Free energy at 298.15 K (Hartree): -419.256898
Heat capacity at 298.15 K (cal/mol K): 38.097
Atomization energy at 0 K (kcal/mol): -1822.733549917
Atomization energy at 298.15 K (kcal/mol): -1833.0039897201
Atomization enthalpy at 298.15 K (kcal/mol): -1843.672897738
Atomization free energy at 298.15 K (kcal/mol): -1695.7803216