Molecule SMILES: Cc1coc(c1NC)O
Rotational constants A, B, C (GHz): 2.13861, 1.67819, 0.95719
Dipole moment mu (Debye): 1.0968
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1214.8027
Zero-point vibrational energy (Hartree): 0.146474
Internal energy at 0 K (Hartree): -439.101161
Internal energy at 298.15 K (Hartree): -439.091524
Enthalpy at 298.15 K (Hartree): -439.090579
Free energy at 298.15 K (Hartree): -439.135934
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1760.196002977
Atomization energy at 298.15 K (kcal/mol): -1770.14641319
Atomization enthalpy at 298.15 K (kcal/mol): -1780.221697694
Atomization free energy at 298.15 K (kcal/mol): -1638.882825552