Molecule SMILES: OC12C3C1N1CC=C2C31
Rotational constants A, B, C (GHz): 3.40721, 1.91083, 1.58372
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 852.7011
Zero-point vibrational energy (Hartree): 0.124192
Internal energy at 0 K (Hartree): -400.589718
Internal energy at 298.15 K (Hartree): -400.583137
Enthalpy at 298.15 K (Hartree): -400.582193
Free energy at 298.15 K (Hartree): -400.620059
Heat capacity at 298.15 K (cal/mol K): 27.783
Atomization energy at 0 K (kcal/mol): -1576.279390167
Atomization energy at 298.15 K (kcal/mol): -1586.3709899051
Atomization enthalpy at 298.15 K (kcal/mol): -1595.260909908
Atomization free energy at 298.15 K (kcal/mol): -1465.812078298