Molecule SMILES: CC1(C)OC=NC1(C)C
Rotational constants A, B, C (GHz): 1.99905, 1.73382, 1.5203
Dipole moment mu (Debye): 1.717
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1071.6805
Zero-point vibrational energy (Hartree): 0.192769
Internal energy at 0 K (Hartree): -404.382372
Internal energy at 298.15 K (Hartree): -404.37289
Enthalpy at 298.15 K (Hartree): -404.371946
Free energy at 298.15 K (Hartree): -404.415582
Heat capacity at 298.15 K (cal/mol K): 37.465
Atomization energy at 0 K (kcal/mol): -2072.649049311
Atomization energy at 298.15 K (kcal/mol): -2086.251561904
Atomization enthalpy at 298.15 K (kcal/mol): -2098.699457937
Atomization free energy at 298.15 K (kcal/mol): -1923.869175447