Molecule SMILES: OC1C(=O)N2CC12C#C
Rotational constants A, B, C (GHz): 2.96795, 1.33716, 1.13775
Dipole moment mu (Debye): 2.5869
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1068.0441
Zero-point vibrational energy (Hartree): 0.098479
Internal energy at 0 K (Hartree): -436.617899
Internal energy at 298.15 K (Hartree): -436.609559
Enthalpy at 298.15 K (Hartree): -436.608614
Free energy at 298.15 K (Hartree): -436.650854
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1457.6299884471
Atomization energy at 298.15 K (kcal/mol): -1464.840066857
Atomization enthalpy at 298.15 K (kcal/mol): -1472.543367341
Atomization free energy at 298.15 K (kcal/mol): -1361.917923204