Molecule SMILES: OC1CCC(=N)OC1
Rotational constants A, B, C (GHz): 4.51853, 1.49441, 1.18936
Dipole moment mu (Debye): 2.9911
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 987.1504
Zero-point vibrational energy (Hartree): 0.143734
Internal energy at 0 K (Hartree): -401.014988
Internal energy at 298.15 K (Hartree): -401.007449
Enthalpy at 298.15 K (Hartree): -401.006505
Free energy at 298.15 K (Hartree): -401.046824
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1609.9697208681
Atomization energy at 298.15 K (kcal/mol): -1620.3474647101
Atomization enthalpy at 298.15 K (kcal/mol): -1629.831008227
Atomization free energy at 298.15 K (kcal/mol): -1495.9406679151