Molecule SMILES: CCC(C)(OC)C1CN1
Rotational constants A, B, C (GHz): 1.85884, 1.44004, 1.21807
Dipole moment mu (Debye): 2.5993
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1250.668
Zero-point vibrational energy (Hartree): 0.215564
Internal energy at 0 K (Hartree): -405.517437
Internal energy at 298.15 K (Hartree): -405.506643
Enthalpy at 298.15 K (Hartree): -405.505699
Free energy at 298.15 K (Hartree): -405.552914
Heat capacity at 298.15 K (cal/mol K): 39.944
Atomization energy at 0 K (kcal/mol): -2157.060932482
Atomization energy at 298.15 K (kcal/mol): -2171.617258755
Atomization enthalpy at 298.15 K (kcal/mol): -2185.251146798
Atomization free energy at 298.15 K (kcal/mol): -1996.332659749