Molecule SMILES: CCC(C)C1COC=N1
Rotational constants A, B, C (GHz): 3.32812, 0.98095, 0.80939
Dipole moment mu (Debye): 1.4654
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1469.5127
Zero-point vibrational energy (Hartree): 0.19464
Internal energy at 0 K (Hartree): -404.37258
Internal energy at 298.15 K (Hartree): -404.362999
Enthalpy at 298.15 K (Hartree): -404.362055
Free energy at 298.15 K (Hartree): -404.407543
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -2066.5044811831
Atomization energy at 298.15 K (kcal/mol): -2080.0448703851
Atomization enthalpy at 298.15 K (kcal/mol): -2092.492766418
Atomization free energy at 298.15 K (kcal/mol): -1918.824630596