Molecule SMILES: CCOC(C)C1NC1C
Rotational constants A, B, C (GHz): 2.56793, 0.98412, 0.84166
Dipole moment mu (Debye): 1.2901
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1530.172
Zero-point vibrational energy (Hartree): 0.2152
Internal energy at 0 K (Hartree): -405.519947
Internal energy at 298.15 K (Hartree): -405.508819
Enthalpy at 298.15 K (Hartree): -405.507875
Free energy at 298.15 K (Hartree): -405.557107
Heat capacity at 298.15 K (cal/mol K): 39.767
Atomization energy at 0 K (kcal/mol): -2158.6359800721
Atomization energy at 298.15 K (kcal/mol): -2172.9827183391
Atomization enthalpy at 298.15 K (kcal/mol): -2186.616606382
Atomization free energy at 298.15 K (kcal/mol): -1998.963804986