Molecule SMILES: O=C1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.96063, 2.31442, 1.9225
Dipole moment mu (Debye): 1.6036
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 720.0683
Zero-point vibrational energy (Hartree): 0.120809
Internal energy at 0 K (Hartree): -362.610542
Internal energy at 298.15 K (Hartree): -362.60474
Enthalpy at 298.15 K (Hartree): -362.603796
Free energy at 298.15 K (Hartree): -362.640324
Heat capacity at 298.15 K (cal/mol K): 23.235
Atomization energy at 0 K (kcal/mol): -1493.194688531
Atomization energy at 298.15 K (kcal/mol): -1502.885937527
Atomization enthalpy at 298.15 K (kcal/mol): -1511.183489034
Atomization free energy at 298.15 K (kcal/mol): -1391.503717536