Molecule SMILES: CC1C=CCOC1=N
Rotational constants A, B, C (GHz): 2.81033, 2.2894, 1.44407
Dipole moment mu (Debye): 2.9337
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 892.3745
Zero-point vibrational energy (Hartree): 0.143177
Internal energy at 0 K (Hartree): -363.881658
Internal energy at 298.15 K (Hartree): -363.873936
Enthalpy at 298.15 K (Hartree): -363.872992
Free energy at 298.15 K (Hartree): -363.914574
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1662.9797986611
Atomization energy at 298.15 K (kcal/mol): -1673.2433358651
Atomization enthalpy at 298.15 K (kcal/mol): -1682.726879382
Atomization free energy at 298.15 K (kcal/mol): -1549.8844791001