Molecule SMILES: O=C1CN2C(CC#C)C12
Rotational constants A, B, C (GHz): 3.86129, 1.01382, 0.99436
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1221.4925
Zero-point vibrational energy (Hartree): 0.12279
Internal energy at 0 K (Hartree): -400.677058
Internal energy at 298.15 K (Hartree): -400.6689
Enthalpy at 298.15 K (Hartree): -400.667956
Free energy at 298.15 K (Hartree): -400.710484
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1631.086026227
Atomization energy at 298.15 K (kcal/mol): -1640.188044272
Atomization enthalpy at 298.15 K (kcal/mol): -1649.077964275
Atomization free energy at 298.15 K (kcal/mol): -1522.554579623