Molecule SMILES: O=CC1=CCC2CN2C1
Rotational constants A, B, C (GHz): 3.43298, 1.24372, 1.01528
Dipole moment mu (Debye): 3.7697
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1172.6522
Zero-point vibrational energy (Hartree): 0.148862
Internal energy at 0 K (Hartree): -401.946745
Internal energy at 298.15 K (Hartree): -401.939005
Enthalpy at 298.15 K (Hartree): -401.93806
Free energy at 298.15 K (Hartree): -401.979234
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1799.9744259961
Atomization energy at 298.15 K (kcal/mol): -1811.1158482911
Atomization enthalpy at 298.15 K (kcal/mol): -1821.191132795
Atomization free energy at 298.15 K (kcal/mol): -1677.4840416871