Molecule SMILES: CC1(O)CN2CCN=C12
Rotational constants A, B, C (GHz): 3.24936, 1.33098, 1.18668
Dipole moment mu (Debye): 1.6275
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1120.1704
Zero-point vibrational energy (Hartree): 0.159924
Internal energy at 0 K (Hartree): -419.190104
Internal energy at 298.15 K (Hartree): -419.181677
Enthalpy at 298.15 K (Hartree): -419.180733
Free energy at 298.15 K (Hartree): -419.222777
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1803.7375974691
Atomization energy at 298.15 K (kcal/mol): -1815.3358463161
Atomization enthalpy at 298.15 K (kcal/mol): -1826.004754334
Atomization free energy at 298.15 K (kcal/mol): -1674.369087011