Molecule SMILES: CC#CCC1CN1C=O
Rotational constants A, B, C (GHz): 2.8935, 0.8455, 0.71244
Dipole moment mu (Debye): 3.6469
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1609.6916
Zero-point vibrational energy (Hartree): 0.145366
Internal energy at 0 K (Hartree): -401.9184
Internal energy at 298.15 K (Hartree): -401.908405
Enthalpy at 298.15 K (Hartree): -401.907461
Free energy at 298.15 K (Hartree): -401.955675
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1782.1876833911
Atomization energy at 298.15 K (kcal/mol): -1791.9140728911
Atomization enthalpy at 298.15 K (kcal/mol): -1801.989984904
Atomization free energy at 298.15 K (kcal/mol): -1662.7005571561