Molecule SMILES: C1C2N3C1C21COCC31
Rotational constants A, B, C (GHz): 3.8318, 1.6277, 1.41033
Dipole moment mu (Debye): 1.5175
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 942.8938
Zero-point vibrational energy (Hartree): 0.149565
Internal energy at 0 K (Hartree): -401.818455
Internal energy at 298.15 K (Hartree): -401.81182
Enthalpy at 298.15 K (Hartree): -401.810876
Free energy at 298.15 K (Hartree): -401.849586
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1719.471296386
Atomization energy at 298.15 K (kcal/mol): -1731.3061161261
Atomization enthalpy at 298.15 K (kcal/mol): -1741.382028139
Atomization free energy at 298.15 K (kcal/mol): -1596.128754855