Molecule SMILES: CC1C2OC(=N)C(C)C12
Rotational constants A, B, C (GHz): 2.25027, 1.66098, 1.38649
Dipole moment mu (Debye): 2.8047
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1060.5563
Zero-point vibrational energy (Hartree): 0.171781
Internal energy at 0 K (Hartree): -403.160283
Internal energy at 298.15 K (Hartree): -403.151756
Enthalpy at 298.15 K (Hartree): -403.150811
Free energy at 298.15 K (Hartree): -403.193128
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1933.628822924
Atomization energy at 298.15 K (kcal/mol): -1946.053501124
Atomization enthalpy at 298.15 K (kcal/mol): -1957.314777638
Atomization free energy at 298.15 K (kcal/mol): -1797.990870047