Molecule SMILES: N=C1OC=CC=C1C#N
Rotational constants A, B, C (GHz): 3.10468, 1.51765, 1.01936
Dipole moment mu (Debye): 6.6101
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1063.0361
Zero-point vibrational energy (Hartree): 0.091003
Internal energy at 0 K (Hartree): -415.652093
Internal energy at 298.15 K (Hartree): -415.644946
Enthalpy at 298.15 K (Hartree): -415.644002
Free energy at 298.15 K (Hartree): -415.683992
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1467.158712612
Atomization energy at 298.15 K (kcal/mol): -1474.228856515
Atomization enthalpy at 298.15 K (kcal/mol): -1481.339788503
Atomization free energy at 298.15 K (kcal/mol): -1377.417395504