Molecule SMILES: O=CN1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.73956, 1.43154, 1.37664
Dipole moment mu (Debye): 4.0592
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1060.3492
Zero-point vibrational energy (Hartree): 0.174769
Internal energy at 0 K (Hartree): -403.194006
Internal energy at 298.15 K (Hartree): -403.186443
Enthalpy at 298.15 K (Hartree): -403.185499
Free energy at 298.15 K (Hartree): -403.226635
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1954.790308931
Atomization energy at 298.15 K (kcal/mol): -1967.8199058071
Atomization enthalpy at 298.15 K (kcal/mol): -1979.08180983
Atomization free energy at 298.15 K (kcal/mol): -1819.01681411