Molecule SMILES: OC12CC3C1C1C(C2)N31
Rotational constants A, B, C (GHz): 3.13616, 1.89654, 1.64963
Dipole moment mu (Debye): 1.5597
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 872.6963
Zero-point vibrational energy (Hartree): 0.149772
Internal energy at 0 K (Hartree): -401.890339
Internal energy at 298.15 K (Hartree): -401.883774
Enthalpy at 298.15 K (Hartree): -401.88283
Free energy at 298.15 K (Hartree): -401.920734
Heat capacity at 298.15 K (cal/mol K): 28.078
Atomization energy at 0 K (kcal/mol): -1764.579153342
Atomization energy at 298.15 K (kcal/mol): -1776.4578987121
Atomization enthalpy at 298.15 K (kcal/mol): -1786.533810725
Atomization free energy at 298.15 K (kcal/mol): -1640.774765187