Molecule SMILES: CC1OC=NCC1(C)C
Rotational constants A, B, C (GHz): 2.13164, 1.75222, 1.2495
Dipole moment mu (Debye): 2.2842
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1118.1885
Zero-point vibrational energy (Hartree): 0.194139
Internal energy at 0 K (Hartree): -404.377162
Internal energy at 298.15 K (Hartree): -404.367821
Enthalpy at 298.15 K (Hartree): -404.366876
Free energy at 298.15 K (Hartree): -404.410449
Heat capacity at 298.15 K (cal/mol K): 36.148
Atomization energy at 0 K (kcal/mol): -2069.379727421
Atomization energy at 298.15 K (kcal/mol): -2083.070718783
Atomization enthalpy at 298.15 K (kcal/mol): -2095.517987307
Atomization free energy at 298.15 K (kcal/mol): -1920.64817175