Molecule SMILES: COC12C(C)C1C1NC21
Rotational constants A, B, C (GHz): 2.44166, 1.52458, 1.24737
Dipole moment mu (Debye): 1.2216
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1115.4873
Zero-point vibrational energy (Hartree): 0.169197
Internal energy at 0 K (Hartree): -403.038157
Internal energy at 298.15 K (Hartree): -403.029085
Enthalpy at 298.15 K (Hartree): -403.028141
Free energy at 298.15 K (Hartree): -403.0722
Heat capacity at 298.15 K (cal/mol K): 33.993
Atomization energy at 0 K (kcal/mol): -1856.9936587901
Atomization energy at 298.15 K (kcal/mol): -1869.0763445851
Atomization enthalpy at 298.15 K (kcal/mol): -1880.338248608
Atomization free energy at 298.15 K (kcal/mol): -1722.107461695