Molecule SMILES: OC12C3CC1N1C3CC21
Rotational constants A, B, C (GHz): 2.69989, 2.19533, 1.74289
Dipole moment mu (Debye): 0.9631
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 852.9538
Zero-point vibrational energy (Hartree): 0.15049
Internal energy at 0 K (Hartree): -401.88101
Internal energy at 298.15 K (Hartree): -401.874722
Enthalpy at 298.15 K (Hartree): -401.873777
Free energy at 298.15 K (Hartree): -401.911142
Heat capacity at 298.15 K (cal/mol K): 27.249
Atomization energy at 0 K (kcal/mol): -1758.7251218811
Atomization energy at 298.15 K (kcal/mol): -1770.777687244
Atomization enthalpy at 298.15 K (kcal/mol): -1780.852971748
Atomization free energy at 298.15 K (kcal/mol): -1634.755698859