Molecule SMILES: CC1OC=NC(C)C1C
Rotational constants A, B, C (GHz): 2.50314, 1.4716, 1.12397
Dipole moment mu (Debye): 2.1588
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1191.2981
Zero-point vibrational energy (Hartree): 0.194542
Internal energy at 0 K (Hartree): -404.377809
Internal energy at 298.15 K (Hartree): -404.368485
Enthalpy at 298.15 K (Hartree): -404.367541
Free energy at 298.15 K (Hartree): -404.411317
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2069.785725744
Atomization energy at 298.15 K (kcal/mol): -2083.487384759
Atomization enthalpy at 298.15 K (kcal/mol): -2095.935280792
Atomization free energy at 298.15 K (kcal/mol): -1921.192849562