Molecule SMILES: OC1C2C3CC1N23
Rotational constants A, B, C (GHz): 5.16949, 2.94387, 2.61934
Dipole moment mu (Debye): 1.6581
Isotropic polarizability alpha (Bohr^3): 55.92
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 569.4784
Zero-point vibrational energy (Hartree): 0.115292
Internal energy at 0 K (Hartree): -324.510378
Internal energy at 298.15 K (Hartree): -324.504877
Enthalpy at 298.15 K (Hartree): -324.503933
Free energy at 298.15 K (Hartree): -324.539333
Heat capacity at 298.15 K (cal/mol K): 21.639
Atomization energy at 0 K (kcal/mol): -1334.188928003
Atomization energy at 298.15 K (kcal/mol): -1343.179876955
Atomization enthalpy at 298.15 K (kcal/mol): -1350.885059966
Atomization free energy at 298.15 K (kcal/mol): -1241.10612547