Molecule SMILES: CCOC(C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.66806, 0.9348, 0.86676
Dipole moment mu (Debye): 2.145
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1532.8791
Zero-point vibrational energy (Hartree): 0.21489
Internal energy at 0 K (Hartree): -405.524684
Internal energy at 298.15 K (Hartree): -405.513648
Enthalpy at 298.15 K (Hartree): -405.512704
Free energy at 298.15 K (Hartree): -405.561311
Heat capacity at 298.15 K (cal/mol K): 40.075
Atomization energy at 0 K (kcal/mol): -2161.608490205
Atomization energy at 298.15 K (kcal/mol): -2176.0129593
Atomization enthalpy at 298.15 K (kcal/mol): -2189.646847343
Atomization free energy at 298.15 K (kcal/mol): -2001.601852822