Molecule SMILES: CC#CC1=CCC(=O)N1
Rotational constants A, B, C (GHz): 5.36236, 0.76208, 0.67281
Dipole moment mu (Debye): 4.181
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1626.9139
Zero-point vibrational energy (Hartree): 0.123402
Internal energy at 0 K (Hartree): -400.781128
Internal energy at 298.15 K (Hartree): -400.772079
Enthalpy at 298.15 K (Hartree): -400.771135
Free energy at 298.15 K (Hartree): -400.817651
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1696.3908878571
Atomization energy at 298.15 K (kcal/mol): -1704.9337953831
Atomization enthalpy at 298.15 K (kcal/mol): -1713.823715386
Atomization free energy at 298.15 K (kcal/mol): -1589.8028366261