Molecule SMILES: CC1=CC2OC1C21CN1
Rotational constants A, B, C (GHz): 2.9866, 1.49042, 1.29557
Dipole moment mu (Debye): 1.3856
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1052.7915
Zero-point vibrational energy (Hartree): 0.147753
Internal energy at 0 K (Hartree): -401.869026
Internal energy at 298.15 K (Hartree): -401.861372
Enthalpy at 298.15 K (Hartree): -401.860428
Free energy at 298.15 K (Hartree): -401.900921
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1751.2050540251
Atomization energy at 298.15 K (kcal/mol): -1762.4004420941
Atomization enthalpy at 298.15 K (kcal/mol): -1772.476354107
Atomization free energy at 298.15 K (kcal/mol): -1628.34192937