Molecule SMILES: c1cc(oc1CO)C#N
Rotational constants A, B, C (GHz): 5.67631, 0.88318, 0.77438
Dipole moment mu (Debye): 4.041
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1367.9258
Zero-point vibrational energy (Hartree): 0.101492
Internal energy at 0 K (Hartree): -436.721557
Internal energy at 298.15 K (Hartree): -436.713552
Enthalpy at 298.15 K (Hartree): -436.712608
Free energy at 298.15 K (Hartree): -436.754845
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1522.6763163691
Atomization energy at 298.15 K (kcal/mol): -1530.0966102941
Atomization enthalpy at 298.15 K (kcal/mol): -1537.800538287
Atomization free energy at 298.15 K (kcal/mol): -1427.173211623