Molecule SMILES: OCC12C3CN=C1NC23
Rotational constants A, B, C (GHz): 3.06228, 1.48374, 1.32823
Dipole moment mu (Debye): 3.0424
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1008.7855
Zero-point vibrational energy (Hartree): 0.135761
Internal energy at 0 K (Hartree): -417.855987
Internal energy at 298.15 K (Hartree): -417.848274
Enthalpy at 298.15 K (Hartree): -417.847329
Free energy at 298.15 K (Hartree): -417.888282
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1594.4187928301
Atomization energy at 298.15 K (kcal/mol): -1604.6879776151
Atomization enthalpy at 298.15 K (kcal/mol): -1614.170266114
Atomization free energy at 298.15 K (kcal/mol): -1478.1840457421