Molecule SMILES: O=CC12NC3C1COC23
Rotational constants A, B, C (GHz): 3.18038, 1.51906, 1.30274
Dipole moment mu (Debye): 2.95
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 980.9941
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -437.818468
Internal energy at 298.15 K (Hartree): -437.81151
Enthalpy at 298.15 K (Hartree): -437.810565
Free energy at 298.15 K (Hartree): -437.850126
Heat capacity at 298.15 K (cal/mol K): 26.814
Atomization energy at 0 K (kcal/mol): -1583.146221154
Atomization energy at 298.15 K (kcal/mol): -1593.00062249
Atomization enthalpy at 298.15 K (kcal/mol): -1601.889914984
Atomization free energy at 298.15 K (kcal/mol): -1473.249314966