Molecule SMILES: COC(C)C1NC1C=O
Rotational constants A, B, C (GHz): 2.08585, 1.50749, 1.02105
Dipole moment mu (Debye): 3.628
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1221.0968
Zero-point vibrational energy (Hartree): 0.168601
Internal energy at 0 K (Hartree): -440.253248
Internal energy at 298.15 K (Hartree): -440.243301
Enthalpy at 298.15 K (Hartree): -440.242356
Free energy at 298.15 K (Hartree): -440.288873
Heat capacity at 298.15 K (cal/mol K): 35.57
Atomization energy at 0 K (kcal/mol): -1855.289344346
Atomization energy at 298.15 K (kcal/mol): -1866.822332257
Atomization enthalpy at 298.15 K (kcal/mol): -1878.083608771
Atomization free energy at 298.15 K (kcal/mol): -1721.139842817