Molecule SMILES: C1NC11C2OC1C21CO1
Rotational constants A, B, C (GHz): 3.53341, 1.45278, 1.18611
Dipole moment mu (Debye): 2.7771
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1028.5069
Zero-point vibrational energy (Hartree): 0.123495
Internal energy at 0 K (Hartree): -437.734716
Internal energy at 298.15 K (Hartree): -437.727564
Enthalpy at 298.15 K (Hartree): -437.726619
Free energy at 298.15 K (Hartree): -437.766168
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1530.591087386
Atomization energy at 298.15 K (kcal/mol): -1540.323751976
Atomization enthalpy at 298.15 K (kcal/mol): -1549.21304447
Atomization free energy at 298.15 K (kcal/mol): -1420.564914344