Molecule SMILES: CC#CCC(=O)NC
Rotational constants A, B, C (GHz): 3.82973, 1.02369, 0.82012
Dipole moment mu (Debye): 4.0128
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1384.6757
Zero-point vibrational energy (Hartree): 0.140063
Internal energy at 0 K (Hartree): -363.878277
Internal energy at 298.15 K (Hartree): -363.868307
Enthalpy at 298.15 K (Hartree): -363.867363
Free energy at 298.15 K (Hartree): -363.915144
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1660.858190732
Atomization energy at 298.15 K (kcal/mol): -1669.711087704
Atomization enthalpy at 298.15 K (kcal/mol): -1679.194631221
Atomization free energy at 298.15 K (kcal/mol): -1550.24215923