Molecule SMILES: CC#CC1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.6742, 1.00878, 0.95271
Dipole moment mu (Debye): 2.7688
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1340.4337
Zero-point vibrational energy (Hartree): 0.121971
Internal energy at 0 K (Hartree): -437.873517
Internal energy at 298.15 K (Hartree): -437.863703
Enthalpy at 298.15 K (Hartree): -437.862759
Free energy at 298.15 K (Hartree): -437.909555
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1617.6899640951
Atomization energy at 298.15 K (kcal/mol): -1625.752199727
Atomization enthalpy at 298.15 K (kcal/mol): -1634.64211973
Atomization free energy at 298.15 K (kcal/mol): -1510.541547327