Molecule SMILES: CC1OC1CN1CC1
Rotational constants A, B, C (GHz): 5.00114, 1.1176, 1.06028
Dipole moment mu (Debye): 1.8081
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1185.3015
Zero-point vibrational energy (Hartree): 0.164466
Internal energy at 0 K (Hartree): -365.008628
Internal energy at 298.15 K (Hartree): -365.000189
Enthalpy at 298.15 K (Hartree): -364.999245
Free energy at 298.15 K (Hartree): -365.042111
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1742.311996477
Atomization energy at 298.15 K (kcal/mol): -1753.902715216
Atomization enthalpy at 298.15 K (kcal/mol): -1764.572250743
Atomization free energy at 298.15 K (kcal/mol): -1616.201512747