Molecule SMILES: CC(C)c1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.48901, 1.00677, 0.94216
Dipole moment mu (Debye): 5.2946
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1317.1035
Zero-point vibrational energy (Hartree): 0.147328
Internal energy at 0 K (Hartree): -439.15141
Internal energy at 298.15 K (Hartree): -439.142425
Enthalpy at 298.15 K (Hartree): -439.141481
Free energy at 298.15 K (Hartree): -439.185427
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -1791.7277027181
Atomization energy at 298.15 K (kcal/mol): -1802.0872487991
Atomization enthalpy at 298.15 K (kcal/mol): -1812.163160812
Atomization free energy at 298.15 K (kcal/mol): -1669.940128489