Molecule SMILES: CCC1(C)COC(=O)N1
Rotational constants A, B, C (GHz): 2.5346, 1.27861, 1.10122
Dipole moment mu (Debye): 5.1541
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1209.8447
Zero-point vibrational energy (Hartree): 0.171131
Internal energy at 0 K (Hartree): -440.350022
Internal energy at 298.15 K (Hartree): -440.340869
Enthalpy at 298.15 K (Hartree): -440.339925
Free energy at 298.15 K (Hartree): -440.383873
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1916.0159003121
Atomization energy at 298.15 K (kcal/mol): -1928.047130369
Atomization enthalpy at 298.15 K (kcal/mol): -1939.309034392
Atomization free energy at 298.15 K (kcal/mol): -1780.753197817