Molecule SMILES: CC1(C)COC(=N)C1=O
Rotational constants A, B, C (GHz): 2.52205, 1.53437, 1.213
Dipole moment mu (Debye): 4.4069
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1087.6322
Zero-point vibrational energy (Hartree): 0.146764
Internal energy at 0 K (Hartree): -439.122205
Internal energy at 298.15 K (Hartree): -439.113301
Enthalpy at 298.15 K (Hartree): -439.112357
Free energy at 298.15 K (Hartree): -439.155693
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1773.4013023731
Atomization energy at 298.15 K (kcal/mol): -1783.811676683
Atomization enthalpy at 298.15 K (kcal/mol): -1793.887588696
Atomization free energy at 298.15 K (kcal/mol): -1651.281775883