Molecule SMILES: CC1CCCCOC=N1
Rotational constants A, B, C (GHz): 2.43869, 1.45362, 1.06381
Dipole moment mu (Debye): 2.1619
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1221.2746
Zero-point vibrational energy (Hartree): 0.195733
Internal energy at 0 K (Hartree): -404.35846
Internal energy at 298.15 K (Hartree): -404.349671
Enthalpy at 298.15 K (Hartree): -404.348727
Free energy at 298.15 K (Hartree): -404.391472
Heat capacity at 298.15 K (cal/mol K): 34.249
Atomization energy at 0 K (kcal/mol): -2057.644054103
Atomization energy at 298.15 K (kcal/mol): -2071.6814304331
Atomization enthalpy at 298.15 K (kcal/mol): -2084.129326466
Atomization free energy at 298.15 K (kcal/mol): -1908.7399334571