Molecule SMILES: CC1NC11COC(C)C1
Rotational constants A, B, C (GHz): 3.83333, 0.99691, 0.91235
Dipole moment mu (Debye): 2.1087
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1393.1989
Zero-point vibrational energy (Hartree): 0.194155
Internal energy at 0 K (Hartree): -404.339232
Internal energy at 298.15 K (Hartree): -404.329901
Enthalpy at 298.15 K (Hartree): -404.328957
Free energy at 298.15 K (Hartree): -404.373692
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -2045.578311051
Atomization energy at 298.15 K (kcal/mol): -2059.2755775031
Atomization enthalpy at 298.15 K (kcal/mol): -2071.723473536
Atomization free energy at 298.15 K (kcal/mol): -1897.582823437