Molecule SMILES: CN1C(CO)C1C1CO1
Rotational constants A, B, C (GHz): 2.41872, 1.25649, 1.05513
Dipole moment mu (Debye): 2.6253
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1229.7823
Zero-point vibrational energy (Hartree): 0.169343
Internal energy at 0 K (Hartree): -440.2097
Internal energy at 298.15 K (Hartree): -440.200005
Enthalpy at 298.15 K (Hartree): -440.19906
Free energy at 298.15 K (Hartree): -440.244788
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -1827.962582414
Atomization energy at 298.15 K (kcal/mol): -1839.653702593
Atomization enthalpy at 298.15 K (kcal/mol): -1850.914979107
Atomization free energy at 298.15 K (kcal/mol): -1693.476108552