Molecule SMILES: CN1C2C3COC2(C)C13
Rotational constants A, B, C (GHz): 2.9227, 1.73321, 1.26998
Dipole moment mu (Debye): 0.385
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1039.8688
Zero-point vibrational energy (Hartree): 0.170577
Internal energy at 0 K (Hartree): -403.074995
Internal energy at 298.15 K (Hartree): -403.066767
Enthalpy at 298.15 K (Hartree): -403.065823
Free energy at 298.15 K (Hartree): -403.107965
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1880.109835332
Atomization energy at 298.15 K (kcal/mol): -1892.7221387231
Atomization enthalpy at 298.15 K (kcal/mol): -1903.984042746
Atomization free energy at 298.15 K (kcal/mol): -1744.55032108