Molecule SMILES: C1CC11C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.17052, 2.0132, 1.31436
Dipole moment mu (Debye): 2.0242
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1008.262
Zero-point vibrational energy (Hartree): 0.147376
Internal energy at 0 K (Hartree): -401.853086
Internal energy at 298.15 K (Hartree): -401.845488
Enthalpy at 298.15 K (Hartree): -401.844544
Free energy at 298.15 K (Hartree): -401.885001
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1741.2025605651
Atomization energy at 298.15 K (kcal/mol): -1752.433089138
Atomization enthalpy at 298.15 K (kcal/mol): -1762.509001151
Atomization free energy at 298.15 K (kcal/mol): -1618.35198609