Molecule SMILES: OC12C3C4C1C1C2C3N41
Rotational constants A, B, C (GHz): 3.42321, 1.98852, 1.98561
Dipole moment mu (Debye): 1.9401
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 779.173
Zero-point vibrational energy (Hartree): 0.126004
Internal energy at 0 K (Hartree): -400.609445
Internal energy at 298.15 K (Hartree): -400.603686
Enthalpy at 298.15 K (Hartree): -400.602742
Free energy at 298.15 K (Hartree): -400.639161
Heat capacity at 298.15 K (cal/mol K): 24.967
Atomization energy at 0 K (kcal/mol): -1588.6582602101
Atomization energy at 298.15 K (kcal/mol): -1599.2656723461
Atomization enthalpy at 298.15 K (kcal/mol): -1608.155592349
Atomization free energy at 298.15 K (kcal/mol): -1477.798755216