Molecule SMILES: OC12CC3C1CC1C2N31
Rotational constants A, B, C (GHz): 2.82816, 2.02619, 1.80037
Dipole moment mu (Debye): 1.9149
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 851.0147
Zero-point vibrational energy (Hartree): 0.150794
Internal energy at 0 K (Hartree): -401.920194
Internal energy at 298.15 K (Hartree): -401.913873
Enthalpy at 298.15 K (Hartree): -401.912929
Free energy at 298.15 K (Hartree): -401.950369
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1783.313434537
Atomization energy at 298.15 K (kcal/mol): -1795.3452921031
Atomization enthalpy at 298.15 K (kcal/mol): -1805.421204116
Atomization free energy at 298.15 K (kcal/mol): -1659.3709944021