Molecule SMILES: COCC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 4.48025, 0.83229, 0.71131
Dipole moment mu (Debye): 4.7822
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1563.8329
Zero-point vibrational energy (Hartree): 0.147356
Internal energy at 0 K (Hartree): -439.096009
Internal energy at 298.15 K (Hartree): -439.087136
Enthalpy at 298.15 K (Hartree): -439.086192
Free energy at 298.15 K (Hartree): -439.130414
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1756.9630766091
Atomization energy at 298.15 K (kcal/mol): -1767.3929036981
Atomization enthalpy at 298.15 K (kcal/mol): -1777.468815711
Atomization free energy at 298.15 K (kcal/mol): -1635.4189758721