Molecule SMILES: O=CC1=CCOC1C#N
Rotational constants A, B, C (GHz): 2.11038, 1.72099, 1.06894
Dipole moment mu (Debye): 5.9917
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1081.8929
Zero-point vibrational energy (Hartree): 0.100342
Internal energy at 0 K (Hartree): -436.701917
Internal energy at 298.15 K (Hartree): -436.693888
Enthalpy at 298.15 K (Hartree): -436.692944
Free energy at 298.15 K (Hartree): -436.735283
Heat capacity at 298.15 K (cal/mol K): 28.051
Atomization energy at 0 K (kcal/mol): -1510.3520396091
Atomization energy at 298.15 K (kcal/mol): -1517.757273318
Atomization enthalpy at 298.15 K (kcal/mol): -1525.461201311
Atomization free energy at 298.15 K (kcal/mol): -1414.8978805651