Molecule SMILES: O=CC1C2CCN12
Rotational constants A, B, C (GHz): 4.73811, 2.71453, 2.31044
Dipole moment mu (Debye): 1.8446
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 617.1312
Zero-point vibrational energy (Hartree): 0.113849
Internal energy at 0 K (Hartree): -324.530103
Internal energy at 298.15 K (Hartree): -324.523969
Enthalpy at 298.15 K (Hartree): -324.523025
Free energy at 298.15 K (Hartree): -324.56007
Heat capacity at 298.15 K (cal/mol K): 22.571
Atomization energy at 0 K (kcal/mol): -1346.566543028
Atomization energy at 298.15 K (kcal/mol): -1355.160278783
Atomization enthalpy at 298.15 K (kcal/mol): -1362.865461794
Atomization free energy at 298.15 K (kcal/mol): -1254.118779603