Molecule SMILES: O=C1C=CC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.20515, 1.22434, 1.09396
Dipole moment mu (Debye): 2.4543
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.1019
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1040.6528
Zero-point vibrational energy (Hartree): 0.077292
Internal energy at 0 K (Hartree): -435.485186
Internal energy at 298.15 K (Hartree): -435.478184
Enthalpy at 298.15 K (Hartree): -435.47724
Free energy at 298.15 K (Hartree): -435.516832
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1374.6940064441
Atomization energy at 298.15 K (kcal/mol): -1380.9665864081
Atomization enthalpy at 298.15 K (kcal/mol): -1387.484522391
Atomization free energy at 298.15 K (kcal/mol): -1291.5314936921