Molecule SMILES: CCC1COC=N1
Rotational constants A, B, C (GHz): 6.27444, 1.8645, 1.55897
Dipole moment mu (Debye): 1.4447
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 806.5905
Zero-point vibrational energy (Hartree): 0.13813
Internal energy at 0 K (Hartree): -325.796862
Internal energy at 298.15 K (Hartree): -325.78992
Enthalpy at 298.15 K (Hartree): -325.788975
Free energy at 298.15 K (Hartree): -325.828269
Heat capacity at 298.15 K (cal/mol K): 24.696
Atomization energy at 0 K (kcal/mol): -1513.617596445
Atomization energy at 298.15 K (kcal/mol): -1523.481410416
Atomization enthalpy at 298.15 K (kcal/mol): -1532.371957928
Atomization free energy at 298.15 K (kcal/mol): -1408.702484208