Molecule SMILES: C1NC1C12COCC1N2
Rotational constants A, B, C (GHz): 3.53813, 1.2306, 1.1179
Dipole moment mu (Debye): 1.5223
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1145.9764
Zero-point vibrational energy (Hartree): 0.16196
Internal energy at 0 K (Hartree): -419.152934
Internal energy at 298.15 K (Hartree): -419.145205
Enthalpy at 298.15 K (Hartree): -419.144261
Free energy at 298.15 K (Hartree): -419.185645
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1780.4130879391
Atomization energy at 298.15 K (kcal/mol): -1792.449338068
Atomization enthalpy at 298.15 K (kcal/mol): -1803.118246086
Atomization free energy at 298.15 K (kcal/mol): -1651.068422823