Molecule SMILES: C1C2C3OC1C1NC1C23
Rotational constants A, B, C (GHz): 2.90686, 2.0567, 1.85858
Dipole moment mu (Debye): 1.0824
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 834.245
Zero-point vibrational energy (Hartree): 0.152671
Internal energy at 0 K (Hartree): -401.918949
Internal energy at 298.15 K (Hartree): -401.913135
Enthalpy at 298.15 K (Hartree): -401.912191
Free energy at 298.15 K (Hartree): -401.948696
Heat capacity at 298.15 K (cal/mol K): 25.862
Atomization energy at 0 K (kcal/mol): -1782.5321858321
Atomization energy at 298.15 K (kcal/mol): -1794.882190461
Atomization enthalpy at 298.15 K (kcal/mol): -1804.958102474
Atomization free energy at 298.15 K (kcal/mol): -1658.321171845