Molecule SMILES: O=C1CC2C3CN3CC12
Rotational constants A, B, C (GHz): 2.91511, 1.61806, 1.44218
Dipole moment mu (Debye): 2.3681
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 965.3943
Zero-point vibrational energy (Hartree): 0.14954
Internal energy at 0 K (Hartree): -401.933877
Internal energy at 298.15 K (Hartree): -401.926871
Enthalpy at 298.15 K (Hartree): -401.925927
Free energy at 298.15 K (Hartree): -401.965305
Heat capacity at 298.15 K (cal/mol K): 28.301
Atomization energy at 0 K (kcal/mol): -1791.8996401841
Atomization energy at 298.15 K (kcal/mol): -1803.501654085
Atomization enthalpy at 298.15 K (kcal/mol): -1813.577566098
Atomization free energy at 298.15 K (kcal/mol): -1668.743468826