Molecule SMILES: Cc1coc(c1CO)N
Rotational constants A, B, C (GHz): 2.13794, 1.61676, 0.96125
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1210.9794
Zero-point vibrational energy (Hartree): 0.147815
Internal energy at 0 K (Hartree): -439.113357
Internal energy at 298.15 K (Hartree): -439.104199
Enthalpy at 298.15 K (Hartree): -439.103255
Free energy at 298.15 K (Hartree): -439.147011
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -1767.8491027411
Atomization energy at 298.15 K (kcal/mol): -1778.100089765
Atomization enthalpy at 298.15 K (kcal/mol): -1788.176001778
Atomization free energy at 298.15 K (kcal/mol): -1645.833742745