Molecule SMILES: C1OC2C3NC12CC=C3
Rotational constants A, B, C (GHz): 3.01107, 1.77991, 1.59124
Dipole moment mu (Debye): 1.8495
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 910.9475
Zero-point vibrational energy (Hartree): 0.149744
Internal energy at 0 K (Hartree): -401.80784
Internal energy at 298.15 K (Hartree): -401.801224
Enthalpy at 298.15 K (Hartree): -401.80028
Free energy at 298.15 K (Hartree): -401.838337
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1712.810288351
Atomization energy at 298.15 K (kcal/mol): -1724.657030762
Atomization enthalpy at 298.15 K (kcal/mol): -1734.732942775
Atomization free energy at 298.15 K (kcal/mol): -1589.0699061141