Molecule SMILES: CC(C)(C)OCC1CN1
Rotational constants A, B, C (GHz): 3.13775, 0.94669, 0.89992
Dipole moment mu (Debye): 1.4299
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1463.8488
Zero-point vibrational energy (Hartree): 0.215076
Internal energy at 0 K (Hartree): -405.517687
Internal energy at 298.15 K (Hartree): -405.507111
Enthalpy at 298.15 K (Hartree): -405.506167
Free energy at 298.15 K (Hartree): -405.553025
Heat capacity at 298.15 K (cal/mol K): 39.99
Atomization energy at 0 K (kcal/mol): -2157.2178097321
Atomization energy at 298.15 K (kcal/mol): -2171.9109329671
Atomization enthalpy at 298.15 K (kcal/mol): -2185.54482101
Atomization free energy at 298.15 K (kcal/mol): -1996.402313248