Molecule SMILES: CC1CCCCOC1=N
Rotational constants A, B, C (GHz): 2.28691, 1.53649, 1.0334
Dipole moment mu (Debye): 3.2191
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1227.8832
Zero-point vibrational energy (Hartree): 0.196345
Internal energy at 0 K (Hartree): -404.377346
Internal energy at 298.15 K (Hartree): -404.368563
Enthalpy at 298.15 K (Hartree): -404.367619
Free energy at 298.15 K (Hartree): -404.410667
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -2069.4951890771
Atomization energy at 298.15 K (kcal/mol): -2083.5363304611
Atomization enthalpy at 298.15 K (kcal/mol): -2095.984226494
Atomization free energy at 298.15 K (kcal/mol): -1920.7849687121