Molecule SMILES: OC12CC3C(C=C1)N3C2
Rotational constants A, B, C (GHz): 2.95712, 1.8953, 1.61965
Dipole moment mu (Debye): 1.2636
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 887.2905
Zero-point vibrational energy (Hartree): 0.150468
Internal energy at 0 K (Hartree): -401.944796
Internal energy at 298.15 K (Hartree): -401.938137
Enthalpy at 298.15 K (Hartree): -401.937193
Free energy at 298.15 K (Hartree): -401.975153
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1798.7514109551
Atomization energy at 298.15 K (kcal/mol): -1810.571170479
Atomization enthalpy at 298.15 K (kcal/mol): -1820.647082492
Atomization free energy at 298.15 K (kcal/mol): -1674.9231774581