Molecule SMILES: O=C1CN2CC12C#C
Rotational constants A, B, C (GHz): 3.33752, 2.0441, 1.44521
Dipole moment mu (Debye): 2.0993
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 838.6343
Zero-point vibrational energy (Hartree): 0.094109
Internal energy at 0 K (Hartree): -361.39513
Internal energy at 298.15 K (Hartree): -361.388182
Enthalpy at 298.15 K (Hartree): -361.387238
Free energy at 298.15 K (Hartree): -361.426219
Heat capacity at 298.15 K (cal/mol K): 26.207
Atomization energy at 0 K (kcal/mol): -1358.364339737
Atomization energy at 298.15 K (kcal/mol): -1365.559357931
Atomization enthalpy at 298.15 K (kcal/mol): -1372.670917428
Atomization free energy at 298.15 K (kcal/mol): -1270.864484777