Molecule SMILES: C1OC1C1=CN=CC=C1
Rotational constants A, B, C (GHz): 4.4473, 1.13962, 0.9652
Dipole moment mu (Debye): 3.1951
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1187.404
Zero-point vibrational energy (Hartree): 0.12685
Internal energy at 0 K (Hartree): -400.781178
Internal energy at 298.15 K (Hartree): -400.774085
Enthalpy at 298.15 K (Hartree): -400.773141
Free energy at 298.15 K (Hartree): -400.813311
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1696.4222633071
Atomization energy at 298.15 K (kcal/mol): -1706.1925784371
Atomization enthalpy at 298.15 K (kcal/mol): -1715.08249844
Atomization free energy at 298.15 K (kcal/mol): -1587.0794475661