Molecule SMILES: C1CN1C1C2COCC12
Rotational constants A, B, C (GHz): 3.22684, 1.2371, 1.21351
Dipole moment mu (Debye): 2.4651
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1145.2933
Zero-point vibrational energy (Hartree): 0.172363
Internal energy at 0 K (Hartree): -403.096794
Internal energy at 298.15 K (Hartree): -403.088817
Enthalpy at 298.15 K (Hartree): -403.087872
Free energy at 298.15 K (Hartree): -403.129827
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1893.788904023
Atomization energy at 298.15 K (kcal/mol): -1906.5587121731
Atomization enthalpy at 298.15 K (kcal/mol): -1917.819988687
Atomization free energy at 298.15 K (kcal/mol): -1758.268922838