Molecule SMILES: O=CC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 5.44168, 0.75777, 0.72826
Dipole moment mu (Debye): 3.2514
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1570.6183
Zero-point vibrational energy (Hartree): 0.170012
Internal energy at 0 K (Hartree): -403.111415
Internal energy at 298.15 K (Hartree): -403.102497
Enthalpy at 298.15 K (Hartree): -403.101553
Free energy at 298.15 K (Hartree): -403.146177
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1902.9637131121
Atomization energy at 298.15 K (kcal/mol): -1915.1430352931
Atomization enthalpy at 298.15 K (kcal/mol): -1926.404939316
Atomization free energy at 298.15 K (kcal/mol): -1768.5286949881