Molecule SMILES: O=C1C2COC1C2C#N
Rotational constants A, B, C (GHz): 2.83196, 1.5416, 1.25629
Dipole moment mu (Debye): 4.2779
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 982.8814
Zero-point vibrational energy (Hartree): 0.101586
Internal energy at 0 K (Hartree): -436.673503
Internal energy at 298.15 K (Hartree): -436.666405
Enthalpy at 298.15 K (Hartree): -436.665461
Free energy at 298.15 K (Hartree): -436.705269
Heat capacity at 298.15 K (cal/mol K): 26.695
Atomization energy at 0 K (kcal/mol): -1492.5219988831
Atomization energy at 298.15 K (kcal/mol): -1500.511443471
Atomization enthalpy at 298.15 K (kcal/mol): -1508.215371464
Atomization free energy at 298.15 K (kcal/mol): -1396.063825439