Molecule SMILES: N=COC1CCC11CC1
Rotational constants A, B, C (GHz): 2.92314, 1.08503, 0.88218
Dipole moment mu (Debye): 3.1962
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1366.1512
Zero-point vibrational energy (Hartree): 0.170525
Internal energy at 0 K (Hartree): -403.120712
Internal energy at 298.15 K (Hartree): -403.111751
Enthalpy at 298.15 K (Hartree): -403.110807
Free energy at 298.15 K (Hartree): -403.155672
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1908.797664285
Atomization energy at 298.15 K (kcal/mol): -1920.950003579
Atomization enthalpy at 298.15 K (kcal/mol): -1932.211907602
Atomization free energy at 298.15 K (kcal/mol): -1774.486892943