Molecule SMILES: CC(O)C(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.81699, 1.64711, 0.9112
Dipole moment mu (Debye): 4.3618
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1259.7168
Zero-point vibrational energy (Hartree): 0.14459
Internal energy at 0 K (Hartree): -439.082918
Internal energy at 298.15 K (Hartree): -439.072679
Enthalpy at 298.15 K (Hartree): -439.071735
Free energy at 298.15 K (Hartree): -439.118503
Heat capacity at 298.15 K (cal/mol K): 37.584
Atomization energy at 0 K (kcal/mol): -1748.7483562901
Atomization energy at 298.15 K (kcal/mol): -1758.321006085
Atomization enthalpy at 298.15 K (kcal/mol): -1768.396918098
Atomization free energy at 298.15 K (kcal/mol): -1627.944716173