Molecule SMILES: OCC12CC3CC3C1N2
Rotational constants A, B, C (GHz): 3.83168, 1.1949, 1.08581
Dipole moment mu (Debye): 2.3184
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1169.6226
Zero-point vibrational energy (Hartree): 0.173149
Internal energy at 0 K (Hartree): -403.112113
Internal energy at 298.15 K (Hartree): -403.104194
Enthalpy at 298.15 K (Hartree): -403.10325
Free energy at 298.15 K (Hartree): -403.14466
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1903.4017143941
Atomization energy at 298.15 K (kcal/mol): -1916.207918066
Atomization enthalpy at 298.15 K (kcal/mol): -1927.469822089
Atomization free energy at 298.15 K (kcal/mol): -1767.576763835