Molecule SMILES: Cc1coc(c1O)N
Rotational constants A, B, C (GHz): 3.37766, 1.97424, 1.26238
Dipole moment mu (Debye): 0.8497
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 924.9676
Zero-point vibrational energy (Hartree): 0.118259
Internal energy at 0 K (Hartree): -399.820741
Internal energy at 298.15 K (Hartree): -399.812437
Enthalpy at 298.15 K (Hartree): -399.811493
Free energy at 298.15 K (Hartree): -399.853124
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1488.4206000591
Atomization energy at 298.15 K (kcal/mol): -1496.541194028
Atomization enthalpy at 298.15 K (kcal/mol): -1504.838745535
Atomization free energy at 298.15 K (kcal/mol): -1388.105756301