Molecule SMILES: COC(C)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.60669, 1.01966, 0.98888
Dipole moment mu (Debye): 3.7313
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1375.1788
Zero-point vibrational energy (Hartree): 0.192301
Internal energy at 0 K (Hartree): -441.443524
Internal energy at 298.15 K (Hartree): -441.433033
Enthalpy at 298.15 K (Hartree): -441.432089
Free energy at 298.15 K (Hartree): -441.479348
Heat capacity at 298.15 K (cal/mol K): 38.114
Atomization energy at 0 K (kcal/mol): -1974.3466269161
Atomization energy at 298.15 K (kcal/mol): -1987.3153554191
Atomization enthalpy at 298.15 K (kcal/mol): -1999.763251452
Atomization free energy at 298.15 K (kcal/mol): -1826.951037906