Molecule SMILES: C1NC1C1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.07304, 1.31236, 1.07972
Dipole moment mu (Debye): 2.6419
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1146.9643
Zero-point vibrational energy (Hartree): 0.147089
Internal energy at 0 K (Hartree): -439.000853
Internal energy at 298.15 K (Hartree): -438.992518
Enthalpy at 298.15 K (Hartree): -438.991574
Free energy at 298.15 K (Hartree): -439.034463
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1697.2518302051
Atomization energy at 298.15 K (kcal/mol): -1708.0192571361
Atomization enthalpy at 298.15 K (kcal/mol): -1718.095169149
Atomization free energy at 298.15 K (kcal/mol): -1575.208859813