Molecule SMILES: O=C1C2CN3C2CCC13
Rotational constants A, B, C (GHz): 2.43221, 2.21166, 1.63989
Dipole moment mu (Debye): 2.0936
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 887.0591
Zero-point vibrational energy (Hartree): 0.151553
Internal energy at 0 K (Hartree): -401.943913
Internal energy at 298.15 K (Hartree): -401.937507
Enthalpy at 298.15 K (Hartree): -401.936563
Free energy at 298.15 K (Hartree): -401.974508
Heat capacity at 298.15 K (cal/mol K): 26.707
Atomization energy at 0 K (kcal/mol): -1798.197320508
Atomization energy at 298.15 K (kcal/mol): -1810.175839809
Atomization enthalpy at 298.15 K (kcal/mol): -1820.251751822
Atomization free energy at 298.15 K (kcal/mol): -1674.5184341531