Molecule SMILES: OC12CC3CC4C1C2N34
Rotational constants A, B, C (GHz): 3.37142, 1.81794, 1.57405
Dipole moment mu (Debye): 1.1092
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 890.2444
Zero-point vibrational energy (Hartree): 0.150289
Internal energy at 0 K (Hartree): -401.886793
Internal energy at 298.15 K (Hartree): -401.880376
Enthalpy at 298.15 K (Hartree): -401.879432
Free energy at 298.15 K (Hartree): -401.917056
Heat capacity at 298.15 K (cal/mol K): 27.688
Atomization energy at 0 K (kcal/mol): -1762.3540064281
Atomization energy at 298.15 K (kcal/mol): -1774.3256231301
Atomization enthalpy at 298.15 K (kcal/mol): -1784.401535143
Atomization free energy at 298.15 K (kcal/mol): -1638.4667870851