Molecule SMILES: O=C1CNC11CCC=C1
Rotational constants A, B, C (GHz): 3.07574, 1.32463, 1.21616
Dipole moment mu (Debye): 2.5892
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1099.3178
Zero-point vibrational energy (Hartree): 0.148617
Internal energy at 0 K (Hartree): -401.954918
Internal energy at 298.15 K (Hartree): -401.947019
Enthalpy at 298.15 K (Hartree): -401.946075
Free energy at 298.15 K (Hartree): -401.98777
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1805.103057053
Atomization energy at 298.15 K (kcal/mol): -1816.1447054171
Atomization enthalpy at 298.15 K (kcal/mol): -1826.22061743
Atomization free energy at 298.15 K (kcal/mol): -1682.840458511