Molecule SMILES: CC#CC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.34404, 0.91463, 0.90114
Dipole moment mu (Debye): 4.0643
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1299.5062
Zero-point vibrational energy (Hartree): 0.117669
Internal energy at 0 K (Hartree): -362.661046
Internal energy at 298.15 K (Hartree): -362.652522
Enthalpy at 298.15 K (Hartree): -362.651578
Free energy at 298.15 K (Hartree): -362.696458
Heat capacity at 298.15 K (cal/mol K): 29.092
Atomization energy at 0 K (kcal/mol): -1524.8864030671
Atomization energy at 298.15 K (kcal/mol): -1532.8695725651
Atomization enthalpy at 298.15 K (kcal/mol): -1541.167124072
Atomization free energy at 298.15 K (kcal/mol): -1426.7283077421