Molecule SMILES: CC1=CC2(CC2)OC1=N
Rotational constants A, B, C (GHz): 3.27732, 1.31512, 1.021
Dipole moment mu (Debye): 3.1379
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1192.4992
Zero-point vibrational energy (Hartree): 0.147545
Internal energy at 0 K (Hartree): -401.971295
Internal energy at 298.15 K (Hartree): -401.963039
Enthalpy at 298.15 K (Hartree): -401.962094
Free energy at 298.15 K (Hartree): -402.004029
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1815.3797719461
Atomization energy at 298.15 K (kcal/mol): -1826.1973995971
Atomization enthalpy at 298.15 K (kcal/mol): -1836.272684101
Atomization free energy at 298.15 K (kcal/mol): -1693.0431273421