Molecule SMILES: CC1OC(=N)C1(C)C
Rotational constants A, B, C (GHz): 2.4994, 2.03672, 1.5608
Dipole moment mu (Debye): 2.7031
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 939.322
Zero-point vibrational energy (Hartree): 0.164045
Internal energy at 0 K (Hartree): -365.080362
Internal energy at 298.15 K (Hartree): -365.071526
Enthalpy at 298.15 K (Hartree): -365.070581
Free energy at 298.15 K (Hartree): -365.113225
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1787.325727083
Atomization energy at 298.15 K (kcal/mol): -1798.667324749
Atomization enthalpy at 298.15 K (kcal/mol): -1809.336232767
Atomization free energy at 298.15 K (kcal/mol): -1660.826187773