Molecule SMILES: O=C(C#C)C1CN=CO1
Rotational constants A, B, C (GHz): 3.71514, 1.18503, 1.01114
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1132.7669
Zero-point vibrational energy (Hartree): 0.10004
Internal energy at 0 K (Hartree): -436.666578
Internal energy at 298.15 K (Hartree): -436.65846
Enthalpy at 298.15 K (Hartree): -436.657516
Free energy at 298.15 K (Hartree): -436.700513
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1488.1764990581
Atomization energy at 298.15 K (kcal/mol): -1495.525884466
Atomization enthalpy at 298.15 K (kcal/mol): -1503.229812459
Atomization free energy at 298.15 K (kcal/mol): -1393.0793926351