Molecule SMILES: CC1NC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.64791, 1.50883, 1.42639
Dipole moment mu (Debye): 2.5515
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 985.6611
Zero-point vibrational energy (Hartree): 0.165134
Internal energy at 0 K (Hartree): -365.023825
Internal energy at 298.15 K (Hartree): -365.015646
Enthalpy at 298.15 K (Hartree): -365.014702
Free energy at 298.15 K (Hartree): -365.056097
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1751.84825075
Atomization energy at 298.15 K (kcal/mol): -1763.602121829
Atomization enthalpy at 298.15 K (kcal/mol): -1774.271657356
Atomization free energy at 298.15 K (kcal/mol): -1624.977853621