Molecule SMILES: O=C1CN2CC2C11CO1
Rotational constants A, B, C (GHz): 2.59993, 1.82941, 1.27731
Dipole moment mu (Debye): 2.8603
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 977.2634
Zero-point vibrational energy (Hartree): 0.1243
Internal energy at 0 K (Hartree): -437.851866
Internal energy at 298.15 K (Hartree): -437.844581
Enthalpy at 298.15 K (Hartree): -437.843637
Free energy at 298.15 K (Hartree): -437.883769
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1604.103766736
Atomization energy at 298.15 K (kcal/mol): -1613.7529726291
Atomization enthalpy at 298.15 K (kcal/mol): -1622.642892632
Atomization free energy at 298.15 K (kcal/mol): -1494.360600253